3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one

C30H25N7O — CID 78043144

IUPAC3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cncc(-c2cccc3cc(C(C)Nc4nc(N)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C30H25N7O/c1-18-14-21(17-32-16-18)23-11-6-8-20-15-25(37(29(38)26(20)23)22-9-4-3-5-10-22)19(2)34-28-27-24(12-7-13-33-27)35-30(31)36-28/h3-17,19H,1-2H3,(H3,31,34,35,36)
InChIKeyJIQMZYYZGQDUIZ-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.45
Rot. Bonds5

About 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one

3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 78043144) has the molecular formula C30H25N7O and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID78043144
Molecular FormulaC30H25N7O
Molecular Weight499.58 g/mol
Exact Mass499.21
IUPAC Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCc1cncc(-c2cccc3cc(C(C)Nc4nc(N)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C30H25N7O/c1-18-14-21(17-32-16-18)23-11-6-8-20-15-25(37(29(38)26(20)23)22-9-4-3-5-10-22)19(2)34-28-27-24(12-7-13-33-27)35-30(31)36-28/h3-17,19H,1-2H3,(H3,31,34,35,36)
InChIKeyJIQMZYYZGQDUIZ-UHFFFAOYSA-N
XLogP5.45
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
3-ethyl-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;pyrido[3,2-d]pyrimidine-2,4-diamine
CID 144514840
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043045
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273813
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
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
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 71242394
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one (CID 78043144) is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one is Cc1cncc(-c2cccc3cc(C(C)Nc4nc(N)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.
What is the InChIKey of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is JIQMZYYZGQDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O/c1-18-14-21(17-32-16-18)23-11-6-8-20-15-25(37(29(38)26(20)23)22-9-4-3-5-10-22)19(2)34-28-27-24(12-7-13-33-27)35-30(31)36-28/h3-17,19H,1-2H3,(H3,31,34,35,36).
What are the key properties of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one?
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 499.58 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78043144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).