3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C28H23FN8O — CID 78043045

IUPAC3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H23FN8O/c1-16(33-26-25-22(10-5-11-31-25)34-28(30)35-26)23-12-17-6-3-9-21(18-14-32-36(2)15-18)24(17)27(38)37(23)20-8-4-7-19(29)13-20/h3-16H,1-2H3,(H3,30,33,34,35)
InChIKeyHMLNNYTYDPSTMJ-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.62
Rot. Bonds5

About 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 78043045) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID78043045
Molecular FormulaC28H23FN8O
Molecular Weight506.55 g/mol
Exact Mass506.20
IUPAC Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H23FN8O/c1-16(33-26-25-22(10-5-11-31-25)34-28(30)35-26)23-12-17-6-3-9-21(18-14-32-36(2)15-18)24(17)27(38)37(23)20-8-4-7-19(29)13-20/h3-16H,1-2H3,(H3,30,33,34,35)
InChIKeyHMLNNYTYDPSTMJ-UHFFFAOYSA-N
XLogP4.62
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-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-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043066
3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043079

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 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) is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is CC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is HMLNNYTYDPSTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-16(33-26-25-22(10-5-11-31-25)34-28(30)35-26)23-12-17-6-3-9-21(18-14-32-36(2)15-18)24(17)27(38)37(23)20-8-4-7-19(29)13-20/h3-16H,1-2H3,(H3,30,33,34,35).
What are the key properties of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 506.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 78043045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).