2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine

C27H26ClFN6O2 — CID 58075254

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine (PubChem CID 58075254) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine
• PubChem CID: 58075254
• Molecular Formula: C27H26ClFN6O2
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(N[C@H](C)C3CC3)c3c(n2)C(c2ccc(F)cc2)OC3)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C27H26ClFN6O2/c1-15(16-3-4-16)31-26-20-13-37-25(17-5-7-18(29)8-6-17)24(20)33-27(34-26)32-19-9-10-21(22(11-19)36-2)35-12-23(28)30-14-35/h5-12,14-16,25H,3-4,13H2,1-2H3,(H2,31,32,33,34)/t15-,25?/m1/s1
• InChIKey: APMWVTXXWZEXBQ-FXBVVIMESA-N
• XLogP: 6.04
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.00
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine (CID 58075254) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine is COc1cc(Nc2nc(N[C@H](C)C3CC3)c3c(n2)C(c2ccc(F)cc2)OC3)ccc1-n1cnc(Cl)c1.

What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine?

The InChIKey is APMWVTXXWZEXBQ-FXBVVIMESA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-15(16-3-4-16)31-26-20-13-37-25(17-5-7-18(29)8-6-17)24(20)33-27(34-26)32-19-9-10-21(22(11-19)36-2)35-12-23(28)30-14-35/h5-12,14-16,25H,3-4,13H2,1-2H3,(H2,31,32,33,34)/t15-,25?/m1/s1.

What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine?

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 521.00 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).