[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

C28H34N8O2 — CID 46701725

About [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 46701725) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
• PubChem CID: 46701725
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: CC1Cc2ccc(-c3ccc(C(=O)N4CC(O)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
• InChI: InChI=1S/C28H34N8O2/c1-18-11-19-3-4-20(21-5-6-24(30-14-21)27(38)35-16-23(37)17-35)12-22(19)15-36(18)26-13-25(31-28(29)32-26)34-9-7-33(2)8-10-34/h3-6,12-14,18,23,37H,7-11,15-17H2,1-2H3,(H2,29,31,32)
• InChIKey: VCYUBXVGTKUNCP-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?

The IUPAC name of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (CID 46701725) is [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.

What is the SMILES notation for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?

The canonical SMILES for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is CC1Cc2ccc(-c3ccc(C(=O)N4CC(O)C4)nc3)cc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.

What is the InChIKey of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?

The InChIKey is VCYUBXVGTKUNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-18-11-19-3-4-20(21-5-6-24(30-14-21)27(38)35-16-23(37)17-35)12-22(19)15-36(18)26-13-25(31-28(29)32-26)34-9-7-33(2)8-10-34/h3-6,12-14,18,23,37H,7-11,15-17H2,1-2H3,(H2,29,31,32).

What are the key properties of [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?

[5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 514.63 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 46701725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).