6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C29H29FN6O — CID 176676563

About 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 176676563) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
• PubChem CID: 176676563
• Molecular Formula: C29H29FN6O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
• SMILES: Cc1cc(-c2ncc(F)c(Nc3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1-c1cn(C)c(C2CC2)n1
• InChI: InChI=1S/C29H29FN6O/c1-16-11-18(7-9-20(16)24-14-36(4)27(34-24)17-5-6-17)25-31-13-23(30)26(35-25)33-19-8-10-21-22(12-19)29(2,3)15-32-28(21)37/h7-14,17H,5-6,15H2,1-4H3,(H,32,37)(H,31,33,35)
• InChIKey: ILQGINQEZSRSPW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?

The IUPAC name of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 176676563) is 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?

The canonical SMILES for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is Cc1cc(-c2ncc(F)c(Nc3ccc4c(c3)C(C)(C)CNC4=O)n2)ccc1-c1cn(C)c(C2CC2)n1.

What is the InChIKey of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?

The InChIKey is ILQGINQEZSRSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-16-11-18(7-9-20(16)24-14-36(4)27(34-24)17-5-6-17)25-31-13-23(30)26(35-25)33-19-8-10-21-22(12-19)29(2,3)15-32-28(21)37/h7-14,17H,5-6,15H2,1-4H3,(H,32,37)(H,31,33,35).

What are the key properties of 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?

6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 496.59 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)-3-methylphenyl]-5-fluoropyrimidin-4-yl]amino]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 176676563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).