3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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

C134H177N31O18S4 — CID 158043810

IUPAC3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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
SMILESCCN(CC)CCC(=O)N1CCC(c2cc(OC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1.COc1cc(C2CCN(C(=O)[C@@H](C)CCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N(C)CCO)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
InChIInChI=1S/C34H44N8O4S.C34H46N8O4S.C33H44N8O5S.C33H43N7O5S/c1-22(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;1-7-40(8-2)18-16-32(43)41-19-14-25(15-20-41)26-22-29(46-6)28(21-24(26)5)36-33-38-31-13-17-35-42(31)34(39-33)37-27-11-9-10-12-30(27)47(44,45)23(3)4;1-21(2)47(44,45)29-10-8-7-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)46-6)24-12-15-40(16-13-24)31(43)23(4)39(5)17-18-42;1-21(2)46(43,44)29-11-7-6-10-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-19-23(4)25(20-28(27)45-5)24-13-16-39(17-14-24)31(42)22(3)9-8-18-41/h6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);9-13,17,21-23,25H,7-8,14-16,18-20H2,1-6H3,(H2,36,37,38,39);7-11,14,19-21,23-24,42H,12-13,15-18H2,1-6H3,(H2,35,36,37,38);6-7,10-12,15,19-22,24,41H,8-9,13-14,16-18H2,1-5H3,(H2,35,36,37,38)/t24-;;23-;22-/m1.10/s1
InChIKeyFIRAIOBIPGOAKZ-NQQFIAFDSA-N
MW2638.36 g/mol
LogP20.20
Rot. Bonds47

About 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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

3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 (PubChem CID 158043810) has the molecular formula C134H177N31O18S4 and a molecular weight of 2638.36 g/mol. Its IUPAC name is 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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.

Molecular Properties

Compound Name3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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
PubChem CID158043810
Molecular FormulaC134H177N31O18S4
Molecular Weight2638.36 g/mol
Exact Mass2636.28
IUPAC Name3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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
SMILESCCN(CC)CCC(=O)N1CCC(c2cc(OC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1.COc1cc(C2CCN(C(=O)[C@@H](C)CCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N(C)CCO)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
InChIInChI=1S/C34H44N8O4S.C34H46N8O4S.C33H44N8O5S.C33H43N7O5S/c1-22(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;1-7-40(8-2)18-16-32(43)41-19-14-25(15-20-41)26-22-29(46-6)28(21-24(26)5)36-33-38-31-13-17-35-42(31)34(39-33)37-27-11-9-10-12-30(27)47(44,45)23(3)4;1-21(2)47(44,45)29-10-8-7-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)46-6)24-12-15-40(16-13-24)31(43)23(4)39(5)17-18-42;1-21(2)46(43,44)29-11-7-6-10-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-19-23(4)25(20-28(27)45-5)24-13-16-39(17-14-24)31(42)22(3)9-8-18-41/h6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);9-13,17,21-23,25H,7-8,14-16,18-20H2,1-6H3,(H2,36,37,38,39);7-11,14,19-21,23-24,42H,12-13,15-18H2,1-6H3,(H2,35,36,37,38);6-7,10-12,15,19-22,24,41H,8-9,13-14,16-18H2,1-5H3,(H2,35,36,37,38)/t24-;;23-;22-/m1.10/s1
InChIKeyFIRAIOBIPGOAKZ-NQQFIAFDSA-N
XLogP20.20
TPSA573.46 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds47
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.36
LogP ≤ 520.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Analyze 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4S)-4-fluoropyrrolidin-2-yl]-[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]methanone
CID 44476719
2-[(3S)-3-fluoropyrrolidin-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
CID 44477007
2-[(3R)-3-fluoropyrrolidin-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
CID 44477269
2-(dimethylamino)-1-[4-[5-methoxy-2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]ethanone;(2S)-1,1,1-trifluoro-3-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol;(2R)-1,1,1-trifluoro-3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 160409256
3-(azetidin-1-yl)-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one;(2R)-3,3-difluoro-1-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]butan-2-ol;6-N-[4-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 161210929
2-(Dimethylamino)-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
CID 44236826
2-[(3R,4R)-3,4-dihydroxypyrrolidin-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
CID 44476004
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]ethanone
CID 44476082
(1-Aminocyclopropyl)-[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]methanone
CID 44476084
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-(methylamino)ethanone
CID 44476085
[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]-piperidin-2-ylmethanone
CID 44476166
[1-(Ethylamino)cyclopropyl]-[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]methanone
CID 44476167

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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?
The IUPAC name of 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 (CID 158043810) is 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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.
What is the SMILES notation for 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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?
The canonical SMILES for 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 is CCN(CC)CCC(=O)N1CCC(c2cc(OC)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)n4nccc4n3)cc2C)CC1.COc1cc(C2CCN(C(=O)[C@@H](C)CCCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@@H](C)N(C)CCO)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.
What is the InChIKey of 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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?
The InChIKey is FIRAIOBIPGOAKZ-NQQFIAFDSA-N. The full InChI is InChI=1S/C34H44N8O4S.C34H46N8O4S.C33H44N8O5S.C33H43N7O5S/c1-22(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;1-7-40(8-2)18-16-32(43)41-19-14-25(15-20-41)26-22-29(46-6)28(21-24(26)5)36-33-38-31-13-17-35-42(31)34(39-33)37-27-11-9-10-12-30(27)47(44,45)23(3)4;1-21(2)47(44,45)29-10-8-7-9-26(29)36-33-38-32(37-30-11-14-34-41(30)33)35-27-19-22(3)25(20-28(27)46-6)24-12-15-40(16-13-24)31(43)23(4)39(5)17-18-42;1-21(2)46(43,44)29-11-7-6-10-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-19-23(4)25(20-28(27)45-5)24-13-16-39(17-14-24)31(42)22(3)9-8-18-41/h6-7,10-12,15,20-22,24-25H,8-9,13-14,16-19H2,1-5H3,(H2,36,37,38,39);9-13,17,21-23,25H,7-8,14-16,18-20H2,1-6H3,(H2,36,37,38,39);7-11,14,19-21,23-24,42H,12-13,15-18H2,1-6H3,(H2,35,36,37,38);6-7,10-12,15,19-22,24,41H,8-9,13-14,16-18H2,1-5H3,(H2,35,36,37,38)/t24-;;23-;22-/m1.10/s1.
What are the key properties of 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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?
3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 has a molecular weight of 2638.36 g/mol, XLogP of 20.20, 47 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-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;(2R)-2-[2-hydroxyethyl(methyl)amino]-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)-5-hydroxy-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-methylpentan-1-one;(2R)-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 is sourced from PubChem (CID 158043810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).