4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one

C29H38N8O — CID 46701523

About 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one

4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one (PubChem CID 46701523) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one
• PubChem CID: 46701523
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one
• SMILES: CN1CCN(c2cc(N3CCc4ccc(N5CCC(c6ccn(C)c(=O)c6)CC5)cc4C3)nc(N)n2)CC1
• InChI: InChI=1S/C29H38N8O/c1-33-13-15-36(16-14-33)26-19-27(32-29(30)31-26)37-12-8-21-3-4-25(17-24(21)20-37)35-10-6-22(7-11-35)23-5-9-34(2)28(38)18-23/h3-5,9,17-19,22H,6-8,10-16,20H2,1-2H3,(H2,30,31,32)
• InChIKey: PNUJSSWPVGFCTR-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 86.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one?

The IUPAC name of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one (CID 46701523) is 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one is CN1CCN(c2cc(N3CCc4ccc(N5CCC(c6ccn(C)c(=O)c6)CC5)cc4C3)nc(N)n2)CC1.

What is the InChIKey of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one?

The InChIKey is PNUJSSWPVGFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-33-13-15-36(16-14-33)26-19-27(32-29(30)31-26)37-12-8-21-3-4-25(17-24(21)20-37)35-10-6-22(7-11-35)23-5-9-34(2)28(38)18-23/h3-5,9,17-19,22H,6-8,10-16,20H2,1-2H3,(H2,30,31,32).

What are the key properties of 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one?

4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 514.68 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 46701523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).