(5R)-5,6-dihydroxy-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]hexan-1-one

C33H43N7O6S — CID 58375436

IUPAC(5R)-5,6-dihydroxy-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]hexan-1-one
SMILESCOc1cc(C2CCN(C(=O)CCC[C@@H](O)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C33H43N7O6S/c1-21(2)47(44,45)29-10-6-5-9-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-18-22(3)25(19-28(27)46-4)23-13-16-39(17-14-23)31(43)11-7-8-24(42)20-41/h5-6,9-10,12,15,18-19,21,23-24,41-42H,7-8,11,13-14,16-17,20H2,1-4H3,(H2,35,36,37,38)/t24-/m1/s1
InChIKeyMMLGGYUDEFSQNP-XMMPIXPASA-N
MW665.82 g/mol
LogP4.34
Rot. Bonds13

About (5R)-5,6-dihydroxy-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]hexan-1-one

(5R)-5,6-dihydroxy-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]hexan-1-one (PubChem CID 58375436) has the molecular formula C33H43N7O6S and a molecular weight of 665.82 g/mol. Its IUPAC name is (5R)-5,6-dihydroxy-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]hexan-1-one.

Molecular Properties

Compound Name(5R)-5,6-dihydroxy-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]hexan-1-one
PubChem CID58375436
Molecular FormulaC33H43N7O6S
Molecular Weight665.82 g/mol
Exact Mass665.30
IUPAC Name(5R)-5,6-dihydroxy-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]hexan-1-one
SMILESCOc1cc(C2CCN(C(=O)CCC[C@@H](O)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1
InChIInChI=1S/C33H43N7O6S/c1-21(2)47(44,45)29-10-6-5-9-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-18-22(3)25(19-28(27)46-4)23-13-16-39(17-14-23)31(43)11-7-8-24(42)20-41/h5-6,9-10,12,15,18-19,21,23-24,41-42H,7-8,11,13-14,16-17,20H2,1-4H3,(H2,35,36,37,38)/t24-/m1/s1
InChIKeyMMLGGYUDEFSQNP-XMMPIXPASA-N
XLogP4.34
TPSA171.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (5R)-5,6-dihydroxy-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]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5,6-dihydroxy-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]hexan-1-one?
The IUPAC name of (5R)-5,6-dihydroxy-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]hexan-1-one (CID 58375436) is (5R)-5,6-dihydroxy-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]hexan-1-one.
What is the SMILES notation for (5R)-5,6-dihydroxy-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]hexan-1-one?
The canonical SMILES for (5R)-5,6-dihydroxy-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]hexan-1-one is COc1cc(C2CCN(C(=O)CCC[C@@H](O)CO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)n2nccc2n1.
What is the InChIKey of (5R)-5,6-dihydroxy-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]hexan-1-one?
The InChIKey is MMLGGYUDEFSQNP-XMMPIXPASA-N. The full InChI is InChI=1S/C33H43N7O6S/c1-21(2)47(44,45)29-10-6-5-9-26(29)36-33-38-32(37-30-12-15-34-40(30)33)35-27-18-22(3)25(19-28(27)46-4)23-13-16-39(17-14-23)31(43)11-7-8-24(42)20-41/h5-6,9-10,12,15,18-19,21,23-24,41-42H,7-8,11,13-14,16-17,20H2,1-4H3,(H2,35,36,37,38)/t24-/m1/s1.
What are the key properties of (5R)-5,6-dihydroxy-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]hexan-1-one?
(5R)-5,6-dihydroxy-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]hexan-1-one has a molecular weight of 665.82 g/mol, XLogP of 4.34, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5,6-dihydroxy-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]hexan-1-one is sourced from PubChem (CID 58375436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).