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

C34H37N7O3S — CID 138540072

IUPAC3-[[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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccncc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C34H37N7O3S/c1-38-15-9-28-30(38)37-23-41(33(28)43)22-34(44)11-17-40(18-12-34)32(42)27-10-16-39(21-29(27)24-5-3-2-4-6-24)20-26-19-36-31(45-26)25-7-13-35-14-8-25/h2-9,13-15,19,23,27,29,44H,10-12,16-18,20-22H2,1H3/t27-,29+/m1/s1
InChIKeyNJENYSMTIUJLEF-PXJZQJOASA-N
MW623.78 g/mol
LogP3.91
Rot. Bonds7

About 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

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 (PubChem CID 138540072) has the molecular formula C34H37N7O3S and a molecular weight of 623.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID138540072
Molecular FormulaC34H37N7O3S
Molecular Weight623.78 g/mol
Exact Mass623.27
IUPAC Name3-[[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
SMILESCn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccncc6)s5)C[C@H]4c4ccccc4)CC3)cnc21
InChIInChI=1S/C34H37N7O3S/c1-38-15-9-28-30(38)37-23-41(33(28)43)22-34(44)11-17-40(18-12-34)32(42)27-10-16-39(21-29(27)24-5-3-2-4-6-24)20-26-19-36-31(45-26)25-7-13-35-14-8-25/h2-9,13-15,19,23,27,29,44H,10-12,16-18,20-22H2,1H3/t27-,29+/m1/s1
InChIKeyNJENYSMTIUJLEF-PXJZQJOASA-N
XLogP3.91
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(4-methyl-2-pyridin-4-yl-1,3-thiazol-5-yl)sulfonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540511
3-[[4-hydroxy-1-[(3R,4R)-1-(3-methyl-5-pyridin-4-ylthiophene-2-carbonyl)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138540258
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
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-[[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-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-[[1-[(3R,4R)-1-benzoyl-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5cnc(-c6ccncc6)s5)C[C@H]4c4ccccc4)CC3)cnc21.
What is the InChIKey of 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?
The InChIKey is NJENYSMTIUJLEF-PXJZQJOASA-N. The full InChI is InChI=1S/C34H37N7O3S/c1-38-15-9-28-30(38)37-23-41(33(28)43)22-34(44)11-17-40(18-12-34)32(42)27-10-16-39(21-29(27)24-5-3-2-4-6-24)20-26-19-36-31(45-26)25-7-13-35-14-8-25/h2-9,13-15,19,23,27,29,44H,10-12,16-18,20-22H2,1H3/t27-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.78 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).