2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C25H23F3N6O — CID 50912914

About 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 50912914) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
• PubChem CID: 50912914
• Molecular Formula: C25H23F3N6O
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2ccc(-n3cnc(C(F)F)c3)c(OC)c2)nc2c1CCC2c1ccc(F)cc1
• InChI: InChI=1S/C25H23F3N6O/c1-29-24-18-9-8-17(14-3-5-15(26)6-4-14)22(18)32-25(33-24)31-16-7-10-20(21(11-16)35-2)34-12-19(23(27)28)30-13-34/h3-7,10-13,17,23H,8-9H2,1-2H3,(H2,29,31,32,33)
• InChIKey: WDTRUGNHIFMIRK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 50912914) is 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(C(F)F)c3)c(OC)c2)nc2c1CCC2c1ccc(F)cc1.

What is the InChIKey of 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?

The InChIKey is WDTRUGNHIFMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-29-24-18-9-8-17(14-3-5-15(26)6-4-14)22(18)32-25(33-24)31-16-7-10-20(21(11-16)35-2)34-12-19(23(27)28)30-13-34/h3-7,10-13,17,23H,8-9H2,1-2H3,(H2,29,31,32,33).

What are the key properties of 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?

2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 480.49 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(difluoromethyl)imidazol-1-yl]-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50912914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).