4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C23H26N6O3 — CID 163291308

About 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291308) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 163291308
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2
• InChI: InChI=1S/C23H26N6O3/c1-29-9-8-14-11-20(32-3)18(10-15(14)13-29)27-23-25-12-16(21(24)30)22(28-23)26-17-6-4-5-7-19(17)31-2/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28)
• InChIKey: GSPLKKLFDPBGPY-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291308) is 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3OC)n1)CN(C)CC2.

What is the InChIKey of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is GSPLKKLFDPBGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-29-9-8-14-11-20(32-3)18(10-15(14)13-29)27-23-25-12-16(21(24)30)22(28-23)26-17-6-4-5-7-19(17)31-2/h4-7,10-12H,8-9,13H2,1-3H3,(H2,24,30)(H2,25,26,27,28).

What are the key properties of 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?

4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).