2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine

C27H33N5O2 — CID 21101362

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 21101362) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine
• PubChem CID: 21101362
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine
• SMILES: COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(C)cc3)cc(N3CCCCC3)n1)CC2
• InChI: InChI=1S/C27H33N5O2/c1-19-7-9-22(10-8-19)28-25-17-26(31-12-5-4-6-13-31)30-27(29-25)32-14-11-20-15-23(33-2)24(34-3)16-21(20)18-32/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H,28,29,30)
• InChIKey: USAAIZROZBDAKQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine?

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine (CID 21101362) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine.

What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine?

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine is COc1cc2c(cc1OC)CN(c1nc(Nc3ccc(C)cc3)cc(N3CCCCC3)n1)CC2.

What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine?

The InChIKey is USAAIZROZBDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19-7-9-22(10-8-19)28-25-17-26(31-12-5-4-6-13-31)30-27(29-25)32-14-11-20-15-23(33-2)24(34-3)16-21(20)18-32/h7-10,15-17H,4-6,11-14,18H2,1-3H3,(H,28,29,30).

What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine?

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 459.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 21101362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).