(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C198H254N46O26S6 — CID 158703722

IUPAC(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOc1cc(C2CCN(C(=O)CN3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N3CCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)n3nccc3n2)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/2C34H44N8O5S.C34H44N8O4S.C33H42N8O5S.C33H42N8O4S.C30H38N6O3S/c2*1-21(2)48(45,46)30-9-7-6-8-27(30)37-34-39-33(38-31-10-14-35-42(31)34)36-28-18-22(3)26(19-29(28)47-5)24-11-15-40(16-12-24)32(44)23(4)41-17-13-25(43)20-41;1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40;1-21(2)47(44,45)29-8-6-5-7-26(29)36-33-38-32(37-30-9-13-34-41(30)33)35-27-17-22(3)25(18-28(27)46-4)23-10-15-40(16-11-23)31(43)20-39-14-12-24(42)19-39;1-21(2)46(43,44)29-10-7-6-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)45-5)24-12-17-40(18-13-24)31(42)23(4)39-15-8-16-39;1-19(2)39-26-17-23(22-10-13-31-14-11-22)21(5)16-25(26)33-28-18-30(36-29(35-28)12-15-32-36)34-24-8-6-7-9-27(24)40(37,38)20(3)4/h2*6-10,14,18-19,21,23-25,43H,11-13,15-17,20H2,1-5H3,(H2,36,37,38,39);6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);5-9,13,17-18,21,23-24,42H,10-12,14-16,19-20H2,1-4H3,(H2,35,36,37,38);6-7,9-11,14,19-21,23-24H,8,12-13,15-18H2,1-5H3,(H2,35,36,37,38);6-9,12,15-20,22,31,34H,10-11,13-14H2,1-5H3,(H,33,35)/t23-,25+;23-,25-;2*24-;23-;/m00001./s1
InChIKeyIHWASWJNFPVRBI-VLEDWNOLSA-N
MW3886.91 g/mol
LogP28.60
Rot. Bonds59

About (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 158703722) has the molecular formula C198H254N46O26S6 and a molecular weight of 3886.91 g/mol. Its IUPAC name is (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID158703722
Molecular FormulaC198H254N46O26S6
Molecular Weight3886.91 g/mol
Exact Mass3883.83
IUPAC Name(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCOc1cc(C2CCN(C(=O)CN3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N3CCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)n3nccc3n2)c(OC(C)C)cc1C1CCNCC1
InChIInChI=1S/2C34H44N8O5S.C34H44N8O4S.C33H42N8O5S.C33H42N8O4S.C30H38N6O3S/c2*1-21(2)48(45,46)30-9-7-6-8-27(30)37-34-39-33(38-31-10-14-35-42(31)34)36-28-18-22(3)26(19-29(28)47-5)24-11-15-40(16-12-24)32(44)23(4)41-17-13-25(43)20-41;1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40;1-21(2)47(44,45)29-8-6-5-7-26(29)36-33-38-32(37-30-9-13-34-41(30)33)35-27-17-22(3)25(18-28(27)46-4)23-10-15-40(16-11-23)31(43)20-39-14-12-24(42)19-39;1-21(2)46(43,44)29-10-7-6-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)45-5)24-12-17-40(18-13-24)31(42)23(4)39-15-8-16-39;1-19(2)39-26-17-23(22-10-13-31-14-11-22)21(5)16-25(26)33-28-18-30(36-29(35-28)12-15-32-36)34-24-8-6-7-9-27(24)40(37,38)20(3)4/h2*6-10,14,18-19,21,23-25,43H,11-13,15-17,20H2,1-5H3,(H2,36,37,38,39);6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);5-9,13,17-18,21,23-24,42H,10-12,14-16,19-20H2,1-4H3,(H2,35,36,37,38);6-7,9-11,14,19-21,23-24H,8,12-13,15-18H2,1-5H3,(H2,35,36,37,38);6-9,12,15-20,22,31,34H,10-11,13-14H2,1-5H3,(H,33,35)/t23-,25+;23-,25-;2*24-;23-;/m00001./s1
InChIKeyIHWASWJNFPVRBI-VLEDWNOLSA-N
XLogP28.60
TPSA840.64 Ų
H-Bond Donors16
H-Bond Acceptors67
Rotatable Bonds59
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003886.91
LogP ≤ 528.60
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1067

Analyze (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 158703722) is (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is COc1cc(C2CCN(C(=O)CN3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N3CCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CCCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](C)N3CC[C@H](O)C3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)n3nccc3n2)c(OC(C)C)cc1C1CCNCC1.
What is the InChIKey of (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is IHWASWJNFPVRBI-VLEDWNOLSA-N. The full InChI is InChI=1S/2C34H44N8O5S.C34H44N8O4S.C33H42N8O5S.C33H42N8O4S.C30H38N6O3S/c2*1-21(2)48(45,46)30-9-7-6-8-27(30)37-34-39-33(38-31-10-14-35-42(31)34)36-28-18-22(3)26(19-29(28)47-5)24-11-15-40(16-12-24)32(44)23(4)41-17-13-25(43)20-41;1-22(2)47(44,45)30-11-7-6-10-27(30)37-34-39-33(38-31-12-15-35-42(31)34)36-28-20-23(3)26(21-29(28)46-5)25-13-18-41(19-14-25)32(43)24(4)40-16-8-9-17-40;1-21(2)47(44,45)29-8-6-5-7-26(29)36-33-38-32(37-30-9-13-34-41(30)33)35-27-17-22(3)25(18-28(27)46-4)23-10-15-40(16-11-23)31(43)20-39-14-12-24(42)19-39;1-21(2)46(43,44)29-10-7-6-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)45-5)24-12-17-40(18-13-24)31(42)23(4)39-15-8-16-39;1-19(2)39-26-17-23(22-10-13-31-14-11-22)21(5)16-25(26)33-28-18-30(36-29(35-28)12-15-32-36)34-24-8-6-7-9-27(24)40(37,38)20(3)4/h2*6-10,14,18-19,21,23-25,43H,11-13,15-17,20H2,1-5H3,(H2,36,37,38,39);6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);5-9,13,17-18,21,23-24,42H,10-12,14-16,19-20H2,1-4H3,(H2,35,36,37,38);6-7,9-11,14,19-21,23-24H,8,12-13,15-18H2,1-5H3,(H2,35,36,37,38);6-9,12,15-20,22,31,34H,10-11,13-14H2,1-5H3,(H,33,35)/t23-,25+;23-,25-;2*24-;23-;/m00001./s1.
What are the key properties of (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
(2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 3886.91 g/mol, XLogP of 28.60, 59 rotatable bonds, 16 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azetidin-1-yl)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-1-one;(2S)-1-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one;5-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-7-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 158703722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).