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

C28H28ClFN6O — CID 50914081

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 50914081) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 50914081
• Molecular Formula: C28H28ClFN6O
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CCCC4C)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C28H28ClFN6O/c1-17-4-3-13-36(17)27-22-11-10-21(18-5-7-19(30)8-6-18)26(22)33-28(34-27)32-20-9-12-23(24(14-20)37-2)35-15-25(29)31-16-35/h5-9,12,14-17,21H,3-4,10-11,13H2,1-2H3,(H,32,33,34)
• InChIKey: ZAATYTMFPWCRIV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 50914081) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CCCC4C)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

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

The InChIKey is ZAATYTMFPWCRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-17-4-3-13-36(17)27-22-11-10-21(18-5-7-19(30)8-6-18)26(22)33-28(34-27)32-20-9-12-23(24(14-20)37-2)35-15-25(29)31-16-35/h5-9,12,14-17,21H,3-4,10-11,13H2,1-2H3,(H,32,33,34).

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 519.02 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 50914081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).