3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C39H43FN8O4S — CID 138540331

About 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540331) has the molecular formula C39H43FN8O4S and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540331
• Molecular Formula: C39H43FN8O4S
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.31
• IUPAC Name: 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5sc(-c6ccc(N7CCNCC7)nc6)cc5F)C[C@H]4c4ccccc4)CC3)cnc21
• InChI: InChI=1S/C39H43FN8O4S/c1-44-15-9-29-35(44)43-25-48(37(29)50)24-39(52)11-17-46(18-12-39)36(49)28-10-16-47(23-30(28)26-5-3-2-4-6-26)38(51)34-31(40)21-32(53-34)27-7-8-33(42-22-27)45-19-13-41-14-20-45/h2-9,15,21-22,25,28,30,41,52H,10-14,16-20,23-24H2,1H3/t28-,30+/m1/s1
• InChIKey: ZXUIJPXXKZGEBP-DGPALRBDSA-N
• XLogP: 3.71
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138540331) is 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5sc(-c6ccc(N7CCNCC7)nc6)cc5F)C[C@H]4c4ccccc4)CC3)cnc21.

What is the InChIKey of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is ZXUIJPXXKZGEBP-DGPALRBDSA-N. The full InChI is InChI=1S/C39H43FN8O4S/c1-44-15-9-29-35(44)43-25-48(37(29)50)24-39(52)11-17-46(18-12-39)36(49)28-10-16-47(23-30(28)26-5-3-2-4-6-26)38(51)34-31(40)21-32(53-34)27-7-8-33(42-22-27)45-19-13-41-14-20-45/h2-9,15,21-22,25,28,30,41,52H,10-14,16-20,23-24H2,1H3/t28-,30+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 738.89 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).