7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one

C41H39Cl2N7O4S — CID 138608170

About 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one

7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138608170) has the molecular formula C41H39Cl2N7O4S and a molecular weight of 796.78 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138608170
• Molecular Formula: C41H39Cl2N7O4S
• Molecular Weight: 796.78 g/mol
• Exact Mass: 795.22
• IUPAC Name: 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(Cl)c(Cl)c6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C41H39Cl2N7O4S/c1-25-8-9-28(21-44-25)37-46-26(2)35(55-37)40(53)48-16-12-30(32(22-48)27-6-4-3-5-7-27)38(51)47-18-14-41(54,15-19-47)23-49-24-45-36-31(39(49)52)13-17-50(36)29-10-11-33(42)34(43)20-29/h3-11,13,17,20-21,24,30,32,54H,12,14-16,18-19,22-23H2,1-2H3/t30-,32+/m1/s1
• InChIKey: BTKACMTUUOZPBJ-BHYZAODMSA-N
• XLogP: 6.93
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one (CID 138608170) is 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(Cl)c(Cl)c6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is BTKACMTUUOZPBJ-BHYZAODMSA-N. The full InChI is InChI=1S/C41H39Cl2N7O4S/c1-25-8-9-28(21-44-25)37-46-26(2)35(55-37)40(53)48-16-12-30(32(22-48)27-6-4-3-5-7-27)38(51)47-18-14-41(54,15-19-47)23-49-24-45-36-31(39(49)52)13-17-50(36)29-10-11-33(42)34(43)20-29/h3-11,13,17,20-21,24,30,32,54H,12,14-16,18-19,22-23H2,1-2H3/t30-,32+/m1/s1.

What are the key properties of 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one?

7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 796.78 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorophenyl)-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]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138608170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).