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

C26H22ClF3N6O — CID 50913932

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 50913932) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 50913932
• Molecular Formula: C26H22ClF3N6O
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C26H22ClF3N6O/c1-37-21-10-17(6-9-20(21)35-11-22(27)31-14-35)32-25-33-23-18(15-2-4-16(28)5-3-15)7-8-19(23)24(34-25)36-12-26(29,30)13-36/h2-6,9-11,14,18H,7-8,12-13H2,1H3,(H,32,33,34)
• InChIKey: USJNJYGJFMYUCT-UHFFFAOYSA-N
• XLogP: 5.74
• 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	526.95
LogP ≤ 5	5.74
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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 50913932) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

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

The InChIKey is USJNJYGJFMYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c1-37-21-10-17(6-9-20(21)35-11-22(27)31-14-35)32-25-33-23-18(15-2-4-16(28)5-3-15)7-8-19(23)24(34-25)36-12-26(29,30)13-36/h2-6,9-11,14,18H,7-8,12-13H2,1H3,(H,32,33,34).

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

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 526.95 g/mol, XLogP of 5.74, 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]-4-(3,3-difluoroazetidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 50913932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).