7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

C29H31FN6O2 — CID 58414471

About 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (PubChem CID 58414471) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• PubChem CID: 58414471
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4CC(C)(OC)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H31FN6O2/c1-18-14-35(17-31-18)24-12-9-21(13-25(24)37-3)32-28-33-26-22(19-5-7-20(30)8-6-19)10-11-23(26)27(34-28)36-15-29(2,16-36)38-4/h5-9,12-14,17,22H,10-11,15-16H2,1-4H3,(H,32,33,34)
• InChIKey: UUWVCTIIIGLERA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine (CID 58414471) is 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine.

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

The canonical SMILES for 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC(C)(OC)C4)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(C)c1.

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

The InChIKey is UUWVCTIIIGLERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-18-14-35(17-31-18)24-12-9-21(13-25(24)37-3)32-28-33-26-22(19-5-7-20(30)8-6-19)10-11-23(26)27(34-28)36-15-29(2,16-36)38-4/h5-9,12-14,17,22H,10-11,15-16H2,1-4H3,(H,32,33,34).

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

7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine has a molecular weight of 514.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-fluorophenyl)-4-(3-methoxy-3-methylazetidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine is sourced from PubChem (CID 58414471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).