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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C48H47N7O5S — CID 138540514

IUPAC3-[[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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(OCc7ccccc7)cc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C48H47N7O5S/c1-32-13-14-36(27-49-32)44-51-33(2)42(61-44)47(58)53-23-19-39(41(28-53)35-11-7-4-8-12-35)45(56)52-25-21-48(59,22-26-52)30-54-31-50-43-40(46(54)57)20-24-55(43)37-15-17-38(18-16-37)60-29-34-9-5-3-6-10-34/h3-18,20,24,27,31,39,41,59H,19,21-23,25-26,28-30H2,1-2H3/t39-,41+/m1/s1
InChIKeyGUWXSKRUOFOWKO-CDRXVHRCSA-N
MW834.02 g/mol
LogP7.20
Rot. Bonds10

About 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one

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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540514) has the molecular formula C48H47N7O5S and a molecular weight of 834.02 g/mol. Its IUPAC name is 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138540514
Molecular FormulaC48H47N7O5S
Molecular Weight834.02 g/mol
Exact Mass833.34
IUPAC Name3-[[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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(OCc7ccccc7)cc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIInChI=1S/C48H47N7O5S/c1-32-13-14-36(27-49-32)44-51-33(2)42(61-44)47(58)53-23-19-39(41(28-53)35-11-7-4-8-12-35)45(56)52-25-21-48(59,22-26-52)30-54-31-50-43-40(46(54)57)20-24-55(43)37-15-17-38(18-16-37)60-29-34-9-5-3-6-10-34/h3-18,20,24,27,31,39,41,59H,19,21-23,25-26,28-30H2,1-2H3/t39-,41+/m1/s1
InChIKeyGUWXSKRUOFOWKO-CDRXVHRCSA-N
XLogP7.20
TPSA135.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.02
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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-phenylmethoxyphenyl)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-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 138540514) is 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(OCc7ccccc7)cc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.
What is the InChIKey of 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GUWXSKRUOFOWKO-CDRXVHRCSA-N. The full InChI is InChI=1S/C48H47N7O5S/c1-32-13-14-36(27-49-32)44-51-33(2)42(61-44)47(58)53-23-19-39(41(28-53)35-11-7-4-8-12-35)45(56)52-25-21-48(59,22-26-52)30-54-31-50-43-40(46(54)57)20-24-55(43)37-15-17-38(18-16-37)60-29-34-9-5-3-6-10-34/h3-18,20,24,27,31,39,41,59H,19,21-23,25-26,28-30H2,1-2H3/t39-,41+/m1/s1.
What are the key properties of 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one?
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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 834.02 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).