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

C29H30ClFN6O — CID 50914084

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 50914084) has the molecular formula C29H30ClFN6O and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 50914084
• Molecular Formula: C29H30ClFN6O
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: CCC1CCCN1c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccc(F)cc1
• InChI: InChI=1S/C29H30ClFN6O/c1-3-21-5-4-14-37(21)28-23-12-11-22(18-6-8-19(31)9-7-18)27(23)34-29(35-28)33-20-10-13-24(25(15-20)38-2)36-16-26(30)32-17-36/h6-10,13,15-17,21-22H,3-5,11-12,14H2,1-2H3,(H,33,34,35)
• InChIKey: LTPKSVMAUABNQF-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	6.66
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]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 50914084) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is CCC1CCCN1c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccc(F)cc1.

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

The InChIKey is LTPKSVMAUABNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O/c1-3-21-5-4-14-37(21)28-23-12-11-22(18-6-8-19(31)9-7-18)27(23)34-29(35-28)33-20-10-13-24(25(15-20)38-2)36-16-26(30)32-17-36/h6-10,13,15-17,21-22H,3-5,11-12,14H2,1-2H3,(H,33,34,35).

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 533.05 g/mol, XLogP of 6.66, 7 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]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 50914084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).