2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one

C23H20F2N6O — CID 126756048

IUPAC2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4c3NCN4)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C23H20F2N6O/c1-12-4-3-5-14-6-18(13(2)30-22-20-21(27-10-26-20)28-11-29-22)31(23(32)19(12)14)17-8-15(24)7-16(25)9-17/h3-9,11,13,26H,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyBQCFOHREAGDNQQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.34
Rot. Bonds4

About 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one

2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one (PubChem CID 126756048) has the molecular formula C23H20F2N6O and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
PubChem CID126756048
Molecular FormulaC23H20F2N6O
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)Nc3ncnc4c3NCN4)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C23H20F2N6O/c1-12-4-3-5-14-6-18(13(2)30-22-20-21(27-10-26-20)28-11-29-22)31(23(32)19(12)14)17-8-15(24)7-16(25)9-17/h3-9,11,13,26H,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyBQCFOHREAGDNQQ-UHFFFAOYSA-N
XLogP4.34
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
2-[1-(8,9-dihydro-7H-purin-6-ylamino)propyl]-6-fluoro-3-phenylquinazolin-4-one
CID 144835162
3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 122667513
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 157162289
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one?
The IUPAC name of 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one (CID 126756048) is 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one is Cc1cccc2cc(C(C)Nc3ncnc4c3NCN4)n(-c3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one?
The InChIKey is BQCFOHREAGDNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O/c1-12-4-3-5-14-6-18(13(2)30-22-20-21(27-10-26-20)28-11-29-22)31(23(32)19(12)14)17-8-15(24)7-16(25)9-17/h3-9,11,13,26H,10H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one?
2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one has a molecular weight of 434.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one is sourced from PubChem (CID 126756048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).