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

C29H30ClFN6O2 — CID 50914082

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 50914082) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 50914082
• Molecular Formula: C29H30ClFN6O2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4C[C@@H](C)O[C@@H](C)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C29H30ClFN6O2/c1-17-13-36(14-18(2)39-17)28-23-10-9-22(19-4-6-20(31)7-5-19)27(23)34-29(35-28)33-21-8-11-24(25(12-21)38-3)37-15-26(30)32-16-37/h4-8,11-12,15-18,22H,9-10,13-14H2,1-3H3,(H,33,34,35)/t17-,18+,22?
• InChIKey: VZFZFEUQINUTSY-VSOVRNOCSA-N
• XLogP: 5.90
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• 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	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 50914082) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4C[C@@H](C)O[C@@H](C)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

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

The InChIKey is VZFZFEUQINUTSY-VSOVRNOCSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-17-13-36(14-18(2)39-17)28-23-10-9-22(19-4-6-20(31)7-5-19)27(23)34-29(35-28)33-21-8-11-24(25(12-21)38-3)37-15-26(30)32-16-37/h4-8,11-12,15-18,22H,9-10,13-14H2,1-3H3,(H,33,34,35)/t17-,18+,22?.

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 549.05 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 50914082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).