4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C34H28F3N5O3S — CID 163272092

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272092) has the molecular formula C34H28F3N5O3S and a molecular weight of 643.69 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 163272092
• Molecular Formula: C34H28F3N5O3S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.19
• IUPAC Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cc6ccc(C(F)(F)F)cc6)nccc45)csc23)c(OC)c1
• InChI: InChI=1S/C34H28F3N5O3S/c1-19-4-11-24-25(12-13-38-27(24)14-20-5-8-22(9-6-20)34(35,36)37)29(19)42-33(43)26-17-46-31-30(26)40-18-41-32(31)39-16-21-7-10-23(44-2)15-28(21)45-3/h4-13,15,17-18H,14,16H2,1-3H3,(H,42,43)(H,39,40,41)
• InChIKey: XAHNNEVELXEVAH-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 163272092) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cc6ccc(C(F)(F)F)cc6)nccc45)csc23)c(OC)c1.

What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is XAHNNEVELXEVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O3S/c1-19-4-11-24-25(12-13-38-27(24)14-20-5-8-22(9-6-20)34(35,36)37)29(19)42-33(43)26-17-46-31-30(26)40-18-41-32(31)39-16-21-7-10-23(44-2)15-28(21)45-3/h4-13,15,17-18H,14,16H2,1-3H3,(H,42,43)(H,39,40,41).

What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 643.69 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).