4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide

C28H25N7O3 — CID 71274289

IUPAC4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(N)=O)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H25N7O3/c1-16(33-26-22(25(29)36)15-30-17(2)34-26)23-12-18-8-7-11-21(19-13-31-28(38-3)32-14-19)24(18)27(37)35(23)20-9-5-4-6-10-20/h4-16H,1-3H3,(H2,29,36)(H,30,33,34)/t16-/m0/s1
InChIKeyJFEHZHAWOBDJFV-INIZCTEOSA-N
MW507.55 g/mol
LogP3.83
Rot. Bonds7

About 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide

4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide (PubChem CID 71274289) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
PubChem CID71274289
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(N)=O)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C28H25N7O3/c1-16(33-26-22(25(29)36)15-30-17(2)34-26)23-12-18-8-7-11-21(19-13-31-28(38-3)32-14-19)24(18)27(37)35(23)20-9-5-4-6-10-20/h4-16H,1-3H3,(H2,29,36)(H,30,33,34)/t16-/m0/s1
InChIKeyJFEHZHAWOBDJFV-INIZCTEOSA-N
XLogP3.83
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide 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-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one
CID 158083838
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one
CID 158232041
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
2-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxypyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 144954610
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
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
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140
3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 157374645
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide (CID 71274289) is 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide is COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(N)=O)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide?
The InChIKey is JFEHZHAWOBDJFV-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-16(33-26-22(25(29)36)15-30-17(2)34-26)23-12-18-8-7-11-21(19-13-31-28(38-3)32-14-19)24(18)27(37)35(23)20-9-5-4-6-10-20/h4-16H,1-3H3,(H2,29,36)(H,30,33,34)/t16-/m0/s1.
What are the key properties of 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide?
4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 71274289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).