4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide

C34H28F3N7O3 — CID 163272215

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272215) has the molecular formula C34H28F3N7O3 and a molecular weight of 639.64 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide
• PubChem CID: 163272215
• Molecular Formula: C34H28F3N7O3
• Molecular Weight: 639.64 g/mol
• Exact Mass: 639.22
• IUPAC Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccnc(C(F)(F)F)c6)nccc45)cccc23)c(OC)c1
• InChI: InChI=1S/C34H28F3N7O3/c1-19-7-10-24-23(12-14-39-32(24)43-21-11-13-38-28(15-21)34(35,36)37)29(19)44-33(45)26-6-4-5-25-30(26)41-18-42-31(25)40-17-20-8-9-22(46-2)16-27(20)47-3/h4-16,18H,17H2,1-3H3,(H,44,45)(H,38,39,43)(H,40,41,42)
• InChIKey: DLPQNLUJKPXRTE-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 123.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272215) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccnc(C(F)(F)F)c6)nccc45)cccc23)c(OC)c1.

What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The InChIKey is DLPQNLUJKPXRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O3/c1-19-7-10-24-23(12-14-39-32(24)43-21-11-13-38-28(15-21)34(35,36)37)29(19)44-33(45)26-6-4-5-25-30(26)41-18-42-31(25)40-17-20-8-9-22(46-2)16-27(20)47-3/h4-16,18H,17H2,1-3H3,(H,44,45)(H,38,39,43)(H,40,41,42).

What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 639.64 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[2-(trifluoromethyl)-4-pyridinyl]amino]isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).