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

C41H43N7O4S — CID 138539862

About 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

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 (PubChem CID 138539862) has the molecular formula C41H43N7O4S and a molecular weight of 729.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138539862
• Molecular Formula: C41H43N7O4S
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.31
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(CO)cc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C41H43N7O4S/c1-28-7-10-31(21-42-28)38-43-22-33(53-38)23-45-17-13-34(36(24-45)30-5-3-2-4-6-30)39(50)46-19-15-41(52,16-20-46)26-47-27-44-37-35(40(47)51)14-18-48(37)32-11-8-29(25-49)9-12-32/h2-12,14,18,21-22,27,34,36,49,52H,13,15-17,19-20,23-26H2,1H3/t34-,36+/m1/s1
• InChIKey: PUQFMCKPVRDHQB-VHFKIGOXSA-N
• XLogP: 5.17
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccc(CO)cc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 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?

The InChIKey is PUQFMCKPVRDHQB-VHFKIGOXSA-N. The full InChI is InChI=1S/C41H43N7O4S/c1-28-7-10-31(21-42-28)38-43-22-33(53-38)23-45-17-13-34(36(24-45)30-5-3-2-4-6-30)39(50)46-19-15-41(52,16-20-46)26-47-27-44-37-35(40(47)51)14-18-48(37)32-11-8-29(25-49)9-12-32/h2-12,14,18,21-22,27,34,36,49,52H,13,15-17,19-20,23-26H2,1H3/t34-,36+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 729.91 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138539862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).