(7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C25H22ClF3N6O2 — CID 58075303

About (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

(7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 58075303) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
• PubChem CID: 58075303
• Molecular Formula: C25H22ClF3N6O2
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.14
• IUPAC Name: (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@@H]2c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C25H22ClF3N6O2/c1-30-23-18-9-8-17(14-3-6-16(7-4-14)37-25(27,28)29)22(18)33-24(34-23)32-15-5-10-19(20(11-15)36-2)35-12-21(26)31-13-35/h3-7,10-13,17H,8-9H2,1-2H3,(H2,30,32,33,34)/t17-/m1/s1
• InChIKey: LBFWHNPYKADOFD-QGZVFWFLSA-N
• XLogP: 6.09
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 58075303) is (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

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

The canonical SMILES for (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CC[C@@H]2c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is LBFWHNPYKADOFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c1-30-23-18-9-8-17(14-3-6-16(7-4-14)37-25(27,28)29)22(18)33-24(34-23)32-15-5-10-19(20(11-15)36-2)35-12-21(26)31-13-35/h3-7,10-13,17H,8-9H2,1-2H3,(H2,30,32,33,34)/t17-/m1/s1.

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

(7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 530.94 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).