1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol

C29H30ClFN6O2 — CID 50914083

About 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol

1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 50914083) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
• PubChem CID: 50914083
• Molecular Formula: C29H30ClFN6O2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
• SMILES: COc1cc(Nc2nc3c(c(N4CCC(C)(O)CC4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C29H30ClFN6O2/c1-29(38)11-13-36(14-12-29)27-22-9-8-21(18-3-5-19(31)6-4-18)26(22)34-28(35-27)33-20-7-10-23(24(15-20)39-2)37-16-25(30)32-17-37/h3-7,10,15-17,21,38H,8-9,11-14H2,1-2H3,(H,33,34,35)
• InChIKey: QHNXVFLPSGKFJM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 50914083) is 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is COc1cc(Nc2nc3c(c(N4CCC(C)(O)CC4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?

The InChIKey is QHNXVFLPSGKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-29(38)11-13-36(14-12-29)27-22-9-8-21(18-3-5-19(31)6-4-18)26(22)34-28(35-27)33-20-7-10-23(24(15-20)39-2)37-16-25(30)32-17-37/h3-7,10,15-17,21,38H,8-9,11-14H2,1-2H3,(H,33,34,35).

What are the key properties of 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?

1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 549.05 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 50914083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).