(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C164H210N36O22S6 — CID 157408289

IUPAC(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCOc1cc(C2CCN(C(=O)[C@@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](N)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCOCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCSCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/2C35H45N7O5S.C32H41N7O4S.C32H41N7O3S2.C30H38N8O5S/c2*1-22(2)48(44,45)30-10-8-7-9-27(30)38-34-40-33(39-31-12-16-36-42(31)34)37-28-19-23(3)26(20-29(28)46-6)24-13-17-41(18-14-24)32(43)25-11-15-35(4,5)47-21-25;2*1-21(2)44(40,41)29-8-6-5-7-26(29)35-32-37-31(36-30-9-14-33-39(30)32)34-27-19-22(3)25(20-28(27)42-4)23-10-15-38(16-11-23)24-12-17-43-18-13-24;1-18(2)44(41,42)26-8-6-5-7-23(26)34-30-36-29(35-27-9-12-32-38(27)30)33-24-15-19(3)21(16-25(24)43-4)20-10-13-37(14-11-20)28(40)22(31)17-39/h2*7-10,12,16,19-20,22,24-25H,11,13-15,17-18,21H2,1-6H3,(H2,37,38,39,40);2*5-9,14,19-21,23-24H,10-13,15-18H2,1-4H3,(H2,34,35,36,37);5-9,12,15-16,18,20,22,39H,10-11,13-14,17,31H2,1-4H3,(H2,33,34,35,36)/t2*25-;;;22-/m10..1/s1
InChIKeyBNZDIUXHSIWFEY-OHFIPNIESA-N
MW3230.12 g/mol
LogP26.83
Rot. Bonds46

About (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 157408289) has the molecular formula C164H210N36O22S6 and a molecular weight of 3230.12 g/mol. Its IUPAC name is (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Name(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID157408289
Molecular FormulaC164H210N36O22S6
Molecular Weight3230.12 g/mol
Exact Mass3227.47
IUPAC Name(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCOc1cc(C2CCN(C(=O)[C@@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](N)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCOCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCSCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/2C35H45N7O5S.C32H41N7O4S.C32H41N7O3S2.C30H38N8O5S/c2*1-22(2)48(44,45)30-10-8-7-9-27(30)38-34-40-33(39-31-12-16-36-42(31)34)37-28-19-23(3)26(20-29(28)46-6)24-13-17-41(18-14-24)32(43)25-11-15-35(4,5)47-21-25;2*1-21(2)44(40,41)29-8-6-5-7-26(29)35-32-37-31(36-30-9-14-33-39(30)32)34-27-19-22(3)25(20-28(27)42-4)23-10-15-38(16-11-23)24-12-17-43-18-13-24;1-18(2)44(41,42)26-8-6-5-7-23(26)34-30-36-29(35-27-9-12-32-38(27)30)33-24-15-19(3)21(16-25(24)43-4)20-10-13-37(14-11-20)28(40)22(31)17-39/h2*7-10,12,16,19-20,22,24-25H,11,13-15,17-18,21H2,1-6H3,(H2,37,38,39,40);2*5-9,14,19-21,23-24H,10-13,15-18H2,1-4H3,(H2,34,35,36,37);5-9,12,15-16,18,20,22,39H,10-11,13-14,17,31H2,1-4H3,(H2,33,34,35,36)/t2*25-;;;22-/m10..1/s1
InChIKeyBNZDIUXHSIWFEY-OHFIPNIESA-N
XLogP26.83
TPSA693.90 Ų
H-Bond Donors12
H-Bond Acceptors56
Rotatable Bonds46
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003230.12
LogP ≤ 526.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1056

Analyze (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine with MolForge

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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-(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
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
[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
Tert-butyl 2-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 44476253
Tert-butyl 3-[4-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]phenyl]piperidine-1-carbonyl]morpholine-4-carboxylate
CID 44476356
[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]-pyrrolidin-2-ylmethanone
CID 44476357
[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]-morpholin-3-ylmethanone
CID 44476358
[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]-(1-methylpyrrolidin-2-yl)methanone
CID 44476445
2-[[(2R)-2,3-dihydroxypropyl]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]ethanone
CID 44476532
[(2S,3S)-3-hydroxypyrrolidin-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 44476717
[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]-[(2S)-pyrrolidin-2-yl]methanone
CID 44476718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 157408289) is (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is COc1cc(C2CCN(C(=O)[C@@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H](N)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C(=O)[C@H]3CCC(C)(C)OC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCOCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.COc1cc(C2CCN(C3CCSCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.
What is the InChIKey of (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is BNZDIUXHSIWFEY-OHFIPNIESA-N. The full InChI is InChI=1S/2C35H45N7O5S.C32H41N7O4S.C32H41N7O3S2.C30H38N8O5S/c2*1-22(2)48(44,45)30-10-8-7-9-27(30)38-34-40-33(39-31-12-16-36-42(31)34)37-28-19-23(3)26(20-29(28)46-6)24-13-17-41(18-14-24)32(43)25-11-15-35(4,5)47-21-25;2*1-21(2)44(40,41)29-8-6-5-7-26(29)35-32-37-31(36-30-9-14-33-39(30)32)34-27-19-22(3)25(20-28(27)42-4)23-10-15-38(16-11-23)24-12-17-43-18-13-24;1-18(2)44(41,42)26-8-6-5-7-23(26)34-30-36-29(35-27-9-12-32-38(27)30)33-24-15-19(3)21(16-25(24)43-4)20-10-13-37(14-11-20)28(40)22(31)17-39/h2*7-10,12,16,19-20,22,24-25H,11,13-15,17-18,21H2,1-6H3,(H2,37,38,39,40);2*5-9,14,19-21,23-24H,10-13,15-18H2,1-4H3,(H2,34,35,36,37);5-9,12,15-16,18,20,22,39H,10-11,13-14,17,31H2,1-4H3,(H2,33,34,35,36)/t2*25-;;;22-/m10..1/s1.
What are the key properties of (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
(2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 3230.12 g/mol, XLogP of 26.83, 46 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-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]propan-1-one;[(3S)-6,6-dimethyloxan-3-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;[(3R)-6,6-dimethyloxan-3-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;2-N-[2-methoxy-5-methyl-4-[1-(oxan-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-N-[2-methoxy-5-methyl-4-[1-(thian-4-yl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 157408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).