3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

C40H42N8O4S — CID 138540421

About 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540421) has the molecular formula C40H42N8O4S and a molecular weight of 730.90 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540421
• Molecular Formula: C40H42N8O4S
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.30
• IUPAC Name: 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ncc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cc1N
• InChI: InChI=1S/C40H42N8O4S/c1-52-36-34(41)20-28(21-42-36)37-43-22-30(53-37)23-45-16-12-31(33(24-45)27-8-4-2-5-9-27)38(49)46-18-14-40(51,15-19-46)25-47-26-44-35-32(39(47)50)13-17-48(35)29-10-6-3-7-11-29/h2-11,13,17,20-22,26,31,33,51H,12,14-16,18-19,23-25,41H2,1H3/t31-,33+/m1/s1
• InChIKey: RBQLPMRXYJELQX-VTIYRKAUSA-N
• XLogP: 4.96
• TPSA: 144.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540421) is 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is COc1ncc(-c2ncc(CN3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6-c6ccccc6)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cc1N.

What is the InChIKey of 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is RBQLPMRXYJELQX-VTIYRKAUSA-N. The full InChI is InChI=1S/C40H42N8O4S/c1-52-36-34(41)20-28(21-42-36)37-43-22-30(53-37)23-45-16-12-31(33(24-45)27-8-4-2-5-9-27)38(49)46-18-14-40(51,15-19-46)25-47-26-44-35-32(39(47)50)13-17-48(35)29-10-6-3-7-11-29/h2-11,13,17,20-22,26,31,33,51H,12,14-16,18-19,23-25,41H2,1H3/t31-,33+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 730.90 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-[[2-(5-amino-6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).