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

C36H36ClFN6O4S — CID 138539801

About 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539801) has the molecular formula C36H36ClFN6O4S and a molecular weight of 703.24 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138539801
• Molecular Formula: C36H36ClFN6O4S
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.22
• IUPAC Name: 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(-c2c(Cl)sc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)c2F)ccn1
• InChI: InChI=1S/C36H36ClFN6O4S/c1-22-18-24(8-13-39-22)28-29(38)30(49-31(28)37)35(47)43-15-10-25(27(19-43)23-6-4-3-5-7-23)33(45)42-16-11-36(48,12-17-42)20-44-21-40-32-26(34(44)46)9-14-41(32)2/h3-9,13-14,18,21,25,27,48H,10-12,15-17,19-20H2,1-2H3/t25-,27+/m1/s1
• InChIKey: RINZBJBSTGBGBY-VPUSJEBWSA-N
• XLogP: 5.26
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539801) is 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1cc(-c2c(Cl)sc(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)c2F)ccn1.

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

The InChIKey is RINZBJBSTGBGBY-VPUSJEBWSA-N. The full InChI is InChI=1S/C36H36ClFN6O4S/c1-22-18-24(8-13-39-22)28-29(38)30(49-31(28)37)35(47)43-15-10-25(27(19-43)23-6-4-3-5-7-23)33(45)42-16-11-36(48,12-17-42)20-44-21-40-32-26(34(44)46)9-14-41(32)2/h3-9,13-14,18,21,25,27,48H,10-12,15-17,19-20H2,1-2H3/t25-,27+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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-[5-chloro-3-fluoro-4-(2-methyl-4-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 703.24 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-[5-chloro-3-fluoro-4-(2-methyl-4-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 138539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).