7-(4-chloro-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

C33H33ClFN3O3S — CID 175141901

About 7-(4-chloro-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-2,3-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 175141901) has the molecular formula C33H33ClFN3O3S and a molecular weight of 606.16 g/mol. Its IUPAC name is 7-(4-chloro-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-2,3-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: 175141901
• Molecular Formula: C33H33ClFN3O3S
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.19
• IUPAC Name: 7-(4-chloro-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: O=C(CC(c1ccc(F)cc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1
• InChI: InChI=1S/C33H33ClFN3O3S/c34-29-24-3-1-2-20(24)8-11-25(29)31-30-27(17-42-31)32(40)38(19-36-30)18-33(41)12-14-37(15-13-33)28(39)16-26(21-4-5-21)22-6-9-23(35)10-7-22/h6-11,17,19,21,26,41H,1-5,12-16,18H2
• InChIKey: DIXPBIKOLBMVRU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-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-2,3-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 175141901) is 7-(4-chloro-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-2,3-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-2,3-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 O=C(CC(c1ccc(F)cc1)C1CC1)N1CCC(O)(Cn2cnc3c(-c4ccc5c(c4Cl)CCC5)scc3c2=O)CC1.

What is the InChIKey of 7-(4-chloro-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 DIXPBIKOLBMVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O3S/c34-29-24-3-1-2-20(24)8-11-25(29)31-30-27(17-42-31)32(40)38(19-36-30)18-33(41)12-14-37(15-13-33)28(39)16-26(21-4-5-21)22-6-9-23(35)10-7-22/h6-11,17,19,21,26,41H,1-5,12-16,18H2.

What are the key properties of 7-(4-chloro-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-2,3-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 606.16 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-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 175141901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).