8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H16ClFN6O — CID 75578465

IUPAC8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN6O/c1-12(29-21-19-20(26-10-25-19)27-11-28-21)17-9-13-3-2-4-16(23)18(13)22(31)30(17)15-7-5-14(24)6-8-15/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyBCBZCDWPNYNBRY-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.62
Rot. Bonds4

About 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 75578465) has the molecular formula C22H16ClFN6O and a molecular weight of 434.86 g/mol. Its IUPAC name is 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID75578465
Molecular FormulaC22H16ClFN6O
Molecular Weight434.86 g/mol
Exact Mass434.11
IUPAC Name8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H16ClFN6O/c1-12(29-21-19-20(26-10-25-19)27-11-28-21)17-9-13-3-2-4-16(23)18(13)22(31)30(17)15-7-5-14(24)6-8-15/h2-12H,1H3,(H2,25,26,27,28,29)
InChIKeyBCBZCDWPNYNBRY-UHFFFAOYSA-N
XLogP4.62
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-(4-fluorophenyl)-3-[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

Related Compounds

Idelalisib
CID 11625818
Duvelisib
CID 50905713
Acalisib
CID 11618268
Diphenyl purine derivative 5
CID 72713196
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
CID 118627731
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 137540895
5-chloro-2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-3-phenylquinazolin-4-one
CID 137540896
2-[(S)-cyclopropyl-(7H-purin-6-ylamino)methyl]-5-methyl-3-phenylquinazolin-4-one
CID 137540914
5-amino-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 137540921

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 75578465) is 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BCBZCDWPNYNBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O/c1-12(29-21-19-20(26-10-25-19)27-11-28-21)17-9-13-3-2-4-16(23)18(13)22(31)30(17)15-7-5-14(24)6-8-15/h2-12H,1H3,(H2,25,26,27,28,29).
What are the key properties of 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 434.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 75578465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).