[4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol

C27H22ClF3N6O — CID 162569965

About [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol

[4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol (PubChem CID 162569965) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol
• PubChem CID: 162569965
• Molecular Formula: C27H22ClF3N6O
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.15
• IUPAC Name: [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol
• SMILES: Cc1cn(-c2ccc(NC(O)c3ccc(Cl)c(C#Cc4cnc(NC5CC5)nc4)c3)cc2C(F)(F)F)cn1
• InChI: InChI=1S/C27H22ClF3N6O/c1-16-14-37(15-34-16)24-9-7-21(11-22(24)27(29,30)31)35-25(38)19-4-8-23(28)18(10-19)3-2-17-12-32-26(33-13-17)36-20-5-6-20/h4,7-15,20,25,35,38H,5-6H2,1H3,(H,32,33,36)
• InChIKey: JXILNYMDFREAQW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol?

The IUPAC name of [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol (CID 162569965) is [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol.

What is the SMILES notation for [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol?

The canonical SMILES for [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol is Cc1cn(-c2ccc(NC(O)c3ccc(Cl)c(C#Cc4cnc(NC5CC5)nc4)c3)cc2C(F)(F)F)cn1.

What is the InChIKey of [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol?

The InChIKey is JXILNYMDFREAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c1-16-14-37(15-34-16)24-9-7-21(11-22(24)27(29,30)31)35-25(38)19-4-8-23(28)18(10-19)3-2-17-12-32-26(33-13-17)36-20-5-6-20/h4,7-15,20,25,35,38H,5-6H2,1H3,(H,32,33,36).

What are the key properties of [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol?

[4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol has a molecular weight of 538.96 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[2-[2-(cyclopropylamino)pyrimidin-5-yl]ethynyl]phenyl]-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)anilino]methanol is sourced from PubChem (CID 162569965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).