8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one

C₃₀H₂₄N₆O — CID 152976896

About 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one

8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one (PubChem CID 152976896) has the molecular formula C₃₀H₂₄N₆O and a molecular weight of 484.56 g/mol. Its IUPAC name is 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
• PubChem CID: 152976896
• Molecular Formula: C₃₀H₂₄N₆O
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.20
• IUPAC Name: 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
• SMILES: Cc1ncc(-c2cccc3cc([C@H](C)Cc4ncnc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
• InChI: InChI=1S/C30H24N6O/c1-19(14-26-29-25(34-18-35-26)12-7-13-31-29)27-15-21-8-6-11-24(22-16-32-20(2)33-17-22)28(21)30(37)36(27)23-9-4-3-5-10-23/h3-13,15-19H,14H2,1-2H3/t19-/m1/s1
• InChIKey: UTPCBSAKXBSCHK-LJQANCHMSA-N
• XLogP: 5.44
• TPSA: 86.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one?

The IUPAC name of 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one (CID 152976896) is 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one.

What is the SMILES notation for 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one?

The canonical SMILES for 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one is Cc1ncc(-c2cccc3cc([C@H](C)Cc4ncnc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.

What is the InChIKey of 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one?

The InChIKey is UTPCBSAKXBSCHK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H24N6O/c1-19(14-26-29-25(34-18-35-26)12-7-13-31-29)27-15-21-8-6-11-24(22-16-32-20(2)33-17-22)28(21)30(37)36(27)23-9-4-3-5-10-23/h3-13,15-19H,14H2,1-2H3/t19-/m1/s1.

What are the key properties of 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one?

8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one has a molecular weight of 484.56 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 152976896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152976896 — identifiers, structure, computed properties (public domain)

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