N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide

C32H35N5O3 — CID 164610272

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 164610272) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 164610272
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccc(C)cc4)n3)c1)CC2
• InChI: InChI=1S/C32H35N5O3/c1-21-5-8-23(9-6-21)27-11-13-34-32(35-27)36-28-17-25(10-7-22(28)2)31(38)33-14-16-37-15-12-24-18-29(39-3)30(40-4)19-26(24)20-37/h5-11,13,17-19H,12,14-16,20H2,1-4H3,(H,33,38)(H,34,35,36)
• InChIKey: UGDLZGDJAJYKGS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide (CID 164610272) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccc(C)cc4)n3)c1)CC2.

What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is UGDLZGDJAJYKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-21-5-8-23(9-6-21)27-11-13-34-32(35-27)36-28-17-25(10-7-22(28)2)31(38)33-14-16-37-15-12-24-18-29(39-3)30(40-4)19-26(24)20-37/h5-11,13,17-19H,12,14-16,20H2,1-4H3,(H,33,38)(H,34,35,36).

What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide?

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 537.66 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 164610272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).