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

C36H41N7O4S — CID 138540376

About 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

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 (PubChem CID 138540376) has the molecular formula C36H41N7O4S and a molecular weight of 667.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138540376
• Molecular Formula: C36H41N7O4S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.29
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6CCO)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
• InChI: InChI=1S/C36H41N7O4S/c1-25-7-8-27(19-37-25)33-38-20-28(48-33)21-40-13-9-29(31(22-40)26-5-3-2-4-6-26)34(45)42-15-11-36(47,12-16-42)23-43-24-39-32-30(35(43)46)10-14-41(32)17-18-44/h2-8,10,14,19-20,24,29,31,44,47H,9,11-13,15-18,21-23H2,1H3/t29-,31+/m1/s1
• InChIKey: UXNDKBYDAPTSML-VEEOACQBSA-N
• XLogP: 3.68
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6CCO)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1.

What is the InChIKey of 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?

The InChIKey is UXNDKBYDAPTSML-VEEOACQBSA-N. The full InChI is InChI=1S/C36H41N7O4S/c1-25-7-8-27(19-37-25)33-38-20-28(48-33)21-40-13-9-29(31(22-40)26-5-3-2-4-6-26)34(45)42-15-11-36(47,12-16-42)23-43-24-39-32-30(35(43)46)10-14-41(32)17-18-44/h2-8,10,14,19-20,24,29,31,44,47H,9,11-13,15-18,21-23H2,1H3/t29-,31+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 667.84 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138540376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).