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

IUPAC8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)Cc4ncnc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=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
InChIKeyUTPCBSAKXBSCHK-LJQANCHMSA-N
MW484.56 g/mol
LogP5.44
Rot. Bonds5

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 Name8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
PubChem CID152976896
Molecular FormulaC30H24N6O
Molecular Weight484.56 g/mol
Exact Mass484.20
IUPAC Name8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(2R)-1-pyrido[3,2-d]pyrimidin-4-ylpropan-2-yl]isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)Cc4ncnc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=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
InChIKeyUTPCBSAKXBSCHK-LJQANCHMSA-N
XLogP5.44
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-methylimidazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
CID 160906384
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232799
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 71232843
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-yl)propan-2-yl]isoquinolin-1-one
CID 146866933
2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 71242394
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
8-(2-aminopyrimidin-5-yl)-3-[1-[(5-fluoroquinazolin-4-yl)amino]-2-methylpropyl]-2-phenylisoquinolin-1-one
CID 155191435
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
8-(1,3-dimethylpyrazol-4-yl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(6-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]isoquinolin-1-one
CID 158705040

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).