2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one

C20H19FN6O — CID 58008959

IUPAC2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C20H19FN6O/c1-10-4-3-5-12-8-14(27(13-6-7-13)19(28)15(10)12)11(2)24-18-16-17(23-9-22-16)25-20(21)26-18/h3-5,8-9,11,13H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKeyOPJMSBVZOFMXQW-NSHDSACASA-N
MW378.41 g/mol
LogP3.62
Rot. Bonds4

About 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one

2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one (PubChem CID 58008959) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one
PubChem CID58008959
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C20H19FN6O/c1-10-4-3-5-12-8-14(27(13-6-7-13)19(28)15(10)12)11(2)24-18-16-17(23-9-22-16)25-20(21)26-18/h3-5,8-9,11,13H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKeyOPJMSBVZOFMXQW-NSHDSACASA-N
XLogP3.62
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one?
The IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one (CID 58008959) is 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one.
What is the SMILES notation for 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one?
The canonical SMILES for 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3nc(F)nc4nc[nH]c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one?
The InChIKey is OPJMSBVZOFMXQW-NSHDSACASA-N. The full InChI is InChI=1S/C20H19FN6O/c1-10-4-3-5-12-8-14(27(13-6-7-13)19(28)15(10)12)11(2)24-18-16-17(23-9-22-16)25-20(21)26-18/h3-5,8-9,11,13H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1.
What are the key properties of 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one?
2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one has a molecular weight of 378.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).