8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C19H17ClN6O — CID 50905930

IUPAC8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H17ClN6O/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)14-7-11-3-2-4-13(20)15(11)19(27)26(14)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H2,21,22,23,24,25)/t10-/m0/s1
InChIKeyIXKZSUCNHLIGKK-JTQLQIEISA-N
MW380.84 g/mol
LogP3.83
Rot. Bonds4

About 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 50905930) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID50905930
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C19H17ClN6O/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)14-7-11-3-2-4-13(20)15(11)19(27)26(14)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H2,21,22,23,24,25)/t10-/m0/s1
InChIKeyIXKZSUCNHLIGKK-JTQLQIEISA-N
XLogP3.83
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 50905930) is 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is IXKZSUCNHLIGKK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-10(25-18-16-17(22-8-21-16)23-9-24-18)14-7-11-3-2-4-13(20)15(11)19(27)26(14)12-5-6-12/h2-4,7-10,12H,5-6H2,1H3,(H2,21,22,23,24,25)/t10-/m0/s1.
What are the key properties of 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 380.84 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 50905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).