4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide

C38H37N7O3 — CID 163272170

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272170) has the molecular formula C38H37N7O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide
• PubChem CID: 163272170
• Molecular Formula: C38H37N7O3
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.30
• IUPAC Name: 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc7c(c6)CN(C)CC7)nccc45)cccc23)c(OC)c1
• InChI: InChI=1S/C38H37N7O3/c1-23-8-13-30-29(14-16-39-37(30)43-27-11-9-24-15-17-45(2)21-26(24)18-27)34(23)44-38(46)32-7-5-6-31-35(32)41-22-42-36(31)40-20-25-10-12-28(47-3)19-33(25)48-4/h5-14,16,18-19,22H,15,17,20-21H2,1-4H3,(H,39,43)(H,44,46)(H,40,41,42)
• InChIKey: MYFITTZYZSEKFJ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	7.10
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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272170) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc7c(c6)CN(C)CC7)nccc45)cccc23)c(OC)c1.

What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

The InChIKey is MYFITTZYZSEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O3/c1-23-8-13-30-29(14-16-39-37(30)43-27-11-9-24-15-17-45(2)21-26(24)18-27)34(23)44-38(46)32-7-5-6-31-35(32)41-22-42-36(31)40-20-25-10-12-28(47-3)19-33(25)48-4/h5-14,16,18-19,22H,15,17,20-21H2,1-4H3,(H,39,43)(H,44,46)(H,40,41,42).

What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide?

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 639.76 g/mol, XLogP of 7.10, 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-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).