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

C35H36N8O3S — CID 138539805

IUPAC5-[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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccc(C#N)nc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C35H36N8O3S/c1-40-13-9-29-31(40)39-23-43(34(29)45)22-35(46)11-15-42(16-12-35)33(44)28-10-14-41(21-30(28)24-5-3-2-4-6-24)20-27-19-38-32(47-27)25-7-8-26(17-36)37-18-25/h2-9,13,18-19,23,28,30,46H,10-12,14-16,20-22H2,1H3/t28-,30+/m1/s1
InChIKeyBBHHKQSWIGORTI-DGPALRBDSA-N
MW648.79 g/mol
LogP3.78
Rot. Bonds7

About 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

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 (PubChem CID 138539805) has the molecular formula C35H36N8O3S and a molecular weight of 648.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138539805
Molecular FormulaC35H36N8O3S
Molecular Weight648.79 g/mol
Exact Mass648.26
IUPAC Name5-[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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccc(C#N)nc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C35H36N8O3S/c1-40-13-9-29-31(40)39-23-43(34(29)45)22-35(46)11-15-42(16-12-35)33(44)28-10-14-41(21-30(28)24-5-3-2-4-6-24)20-27-19-38-32(47-27)25-7-8-26(17-36)37-18-25/h2-9,13,18-19,23,28,30,46H,10-12,14-16,20-22H2,1H3/t28-,30+/m1/s1
InChIKeyBBHHKQSWIGORTI-DGPALRBDSA-N
XLogP3.78
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540072
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-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-[[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
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-[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-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
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
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
3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539694
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccc(C#N)nc6)s5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 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?
The InChIKey is BBHHKQSWIGORTI-DGPALRBDSA-N. The full InChI is InChI=1S/C35H36N8O3S/c1-40-13-9-29-31(40)39-23-43(34(29)45)22-35(46)11-15-42(16-12-35)33(44)28-10-14-41(21-30(28)24-5-3-2-4-6-24)20-27-19-38-32(47-27)25-7-8-26(17-36)37-18-25/h2-9,13,18-19,23,28,30,46H,10-12,14-16,20-22H2,1H3/t28-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.79 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138539805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).