5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C40H42N8O4S — CID 138540181

IUPAC5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(-c7ccc(C)nc7)s6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C40H42N8O4S/c1-27-8-9-29(20-41-27)37-42-21-32(53-37)23-45-17-14-33(35(24-45)28-6-4-3-5-7-28)38(49)46-18-15-40(51,16-19-46)25-47-26-43-36-34(39(47)50)22-44-48(36)30-10-12-31(52-2)13-11-30/h3-13,20-22,26,33,35,51H,14-19,23-25H2,1-2H3/t33-,35+/m1/s1
InChIKeyHPZVYMCDKACOLP-OQBISYOISA-N
MW730.90 g/mol
LogP5.08
Rot. Bonds9

About 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138540181) has the molecular formula C40H42N8O4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138540181
Molecular FormulaC40H42N8O4S
Molecular Weight730.90 g/mol
Exact Mass730.30
IUPAC Name5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(-c7ccc(C)nc7)s6)C[C@H]5c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C40H42N8O4S/c1-27-8-9-29(20-41-27)37-42-21-32(53-37)23-45-17-14-33(35(24-45)28-6-4-3-5-7-28)38(49)46-18-15-40(51,16-19-46)25-47-26-43-36-34(39(47)50)22-44-48(36)30-10-12-31(52-2)13-11-30/h3-13,20-22,26,33,35,51H,14-19,23-25H2,1-2H3/t33-,35+/m1/s1
InChIKeyHPZVYMCDKACOLP-OQBISYOISA-N
XLogP5.08
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540443
7-(2-hydroxyethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138540376
7-(2,2-difluoroethyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138540227
7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138539862
3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540653
7-buta-2,3-dienyl-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138540433
3-[[4-hydroxy-1-[(3R,4R)-1-[(6-methyl-3-pyridinyl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540494
5-[5-[[(3R,4R)-4-[4-hydroxy-4-[(7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-3-yl)methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-2-carbonitrile
CID 138539805
3-[[4-hydroxy-1-[(3R,4R)-1-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138540650
7-(4-fluoro-3-methoxyphenyl)-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138608153
3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540421
3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-one
CID 138539893

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 138540181) is 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(Cc6cnc(-c7ccc(C)nc7)s6)C[C@H]5c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HPZVYMCDKACOLP-OQBISYOISA-N. The full InChI is InChI=1S/C40H42N8O4S/c1-27-8-9-29(20-41-27)37-42-21-32(53-37)23-45-17-14-33(35(24-45)28-6-4-3-5-7-28)38(49)46-18-15-40(51,16-19-46)25-47-26-43-36-34(39(47)50)22-44-48(36)30-10-12-31(52-2)13-11-30/h3-13,20-22,26,33,35,51H,14-19,23-25H2,1-2H3/t33-,35+/m1/s1.
What are the key properties of 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 730.90 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138540181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).