7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

C34H36ClFN4O3S — CID 175976186

About 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one

7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 175976186) has the molecular formula C34H36ClFN4O3S and a molecular weight of 635.21 g/mol. Its IUPAC name is 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• PubChem CID: 175976186
• Molecular Formula: C34H36ClFN4O3S
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.22
• IUPAC Name: 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
• SMILES: CNC1Cc2ccc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccc(F)cc6)C6CC6)CC5)cnc34)c(Cl)c2C1
• InChI: InChI=1S/C34H36ClFN4O3S/c1-37-24-14-22-6-9-25(30(35)27(22)15-24)32-31-28(17-44-32)33(42)40(19-38-31)18-34(43)10-12-39(13-11-34)29(41)16-26(20-2-3-20)21-4-7-23(36)8-5-21/h4-9,17,19-20,24,26,37,43H,2-3,10-16,18H2,1H3
• InChIKey: FHOAAVMYOXSQHX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one (CID 175976186) is 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is CNC1Cc2ccc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccc(F)cc6)C6CC6)CC5)cnc34)c(Cl)c2C1.

What is the InChIKey of 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

The InChIKey is FHOAAVMYOXSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O3S/c1-37-24-14-22-6-9-25(30(35)27(22)15-24)32-31-28(17-44-32)33(42)40(19-38-31)18-34(43)10-12-39(13-11-34)29(41)16-26(20-2-3-20)21-4-7-23(36)8-5-21/h4-9,17,19-20,24,26,37,43H,2-3,10-16,18H2,1H3.

What are the key properties of 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one?

7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 635.21 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-chloro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 175976186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).