4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

C29H31ClFN7O — CID 50914085

About 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 50914085) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 50914085
• Molecular Formula: C29H31ClFN7O
• Molecular Weight: 548.07 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CCC(C)(N)CC4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C29H31ClFN7O/c1-29(32)11-13-37(14-12-29)27-22-9-8-21(18-3-5-19(31)6-4-18)26(22)35-28(36-27)34-20-7-10-23(24(15-20)39-2)38-16-25(30)33-17-38/h3-7,10,15-17,21H,8-9,11-14,32H2,1-2H3,(H,34,35,36)
• InChIKey: YOPMWZHWCZQNJE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 94.12 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	548.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 50914085) is 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

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

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

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

The InChIKey is YOPMWZHWCZQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O/c1-29(32)11-13-37(14-12-29)27-22-9-8-21(18-3-5-19(31)6-4-18)26(22)35-28(36-27)34-20-7-10-23(24(15-20)39-2)38-16-25(30)33-17-38/h3-7,10,15-17,21H,8-9,11-14,32H2,1-2H3,(H,34,35,36).

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

4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 548.07 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-4-methylpiperidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 50914085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).