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

C38H41N9O4S — CID 138539893

IUPAC3-[[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
SMILESCOc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6cn(C)cn6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H41N9O4S/c1-43-22-32(41-24-43)47-15-11-30-34(47)42-25-46(37(30)49)23-38(50)12-16-45(17-13-38)36(48)29-10-14-44(21-31(29)26-6-4-3-5-7-26)20-28-19-40-35(52-28)27-8-9-33(51-2)39-18-27/h3-9,11,15,18-19,22,24-25,29,31,50H,10,12-14,16-17,20-21,23H2,1-2H3/t29-,31+/m1/s1
InChIKeyOMNQGYXHUVSMGQ-VEEOACQBSA-N
MW719.87 g/mol
LogP4.11
Rot. Bonds9

About 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

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 (PubChem CID 138539893) has the molecular formula C38H41N9O4S and a molecular weight of 719.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID138539893
Molecular FormulaC38H41N9O4S
Molecular Weight719.87 g/mol
Exact Mass719.30
IUPAC Name3-[[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
SMILESCOc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6cn(C)cn6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C38H41N9O4S/c1-43-22-32(41-24-43)47-15-11-30-34(47)42-25-46(37(30)49)23-38(50)12-16-45(17-13-38)36(48)29-10-14-44(21-31(29)26-6-4-3-5-7-26)20-28-19-40-35(52-28)27-8-9-33(51-2)39-18-27/h3-9,11,15,18-19,22,24-25,29,31,50H,10,12-14,16-17,20-21,23H2,1-2H3/t29-,31+/m1/s1
InChIKeyOMNQGYXHUVSMGQ-VEEOACQBSA-N
XLogP4.11
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6cn(C)cn6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 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?
The InChIKey is OMNQGYXHUVSMGQ-VEEOACQBSA-N. The full InChI is InChI=1S/C38H41N9O4S/c1-43-22-32(41-24-43)47-15-11-30-34(47)42-25-46(37(30)49)23-38(50)12-16-45(17-13-38)36(48)29-10-14-44(21-31(29)26-6-4-3-5-7-26)20-28-19-40-35(52-28)27-8-9-33(51-2)39-18-27/h3-9,11,15,18-19,22,24-25,29,31,50H,10,12-14,16-17,20-21,23H2,1-2H3/t29-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 719.87 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138539893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).