155213652
  -OEChem-04242409482D

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M  END
> <PUBCHEM_COMPOUND_CID>
155213652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB/+ABAAAAAAAAAAAAAGAAAAWLAAAA8eIEAAAAAAAAB/AAAHgQYQAAADQjB3wQ1sZfrEALqGydzdHDShDs3gqAd+bm4ZNiIaPLA3fGUpQh4ngLIyacciACOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]-N-prop-2-ynyl-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[oxo-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-piperazinyl]-N-prop-2-ynyl-4-pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(5-cyclopropyl-1<I>H</I>-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]-<I>N</I>-prop-2-ynylpyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]carbonylpiperazin-1-yl]-N-prop-2-ynyl-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazino]-N-propargyl-pyrimidine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H31N11O4S/c1-2-14-34-31(45)27-20-28(37-29-19-26(39-40-29)22-8-9-22)38-33(36-27)43-17-15-42(16-18-43)32(46)24-10-12-25(13-11-24)49(47,48)44-21-35-30(41-44)23-6-4-3-5-7-23/h1,3-7,10-13,19-22H,8-9,14-18H2,(H,34,45)(H2,36,37,38,39,40)

> <PUBCHEM_IUPAC_INCHIKEY>
VYYXQZBQKHVHET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
677.22811969

> <PUBCHEM_MOLECULAR_FORMULA>
C33H31N11O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
677.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC(=N4)C5=CC=CC=C5)NC6=NNC(=C6)C7CC7

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC(=N4)C5=CC=CC=C5)NC6=NNC(=C6)C7CC7

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
677.22811969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  27  8
11  28  8
12  28  8
12  32  8
14  15  8
14  40  8
15  41  8
16  40  8
16  41  8
20  21  8
21  22  8
27  30  8
30  32  8
31  33  8
31  34  8
33  37  8
34  38  8
35  37  8
35  38  8
42  44  8
42  45  8
44  46  8
45  47  8
46  48  8
47  48  8
6  20  8
6  7  8
7  22  8

$$$$
