3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C25H24FN6OP — CID 122667513

IUPAC3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4c3ncn4C(C)P)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H24FN6OP/c1-14-8-7-9-17-12-19(32(24(33)20(14)17)18-10-5-4-6-11-18)15(2)28-22-21-23(30-25(26)29-22)31(13-27-21)16(3)34/h4-13,15-16H,34H2,1-3H3,(H,28,29,30)/t15-,16?/m0/s1
InChIKeyAWRKDEAPIAIWPR-VYRBHSGPSA-N
MW474.48 g/mol
LogP5.14
Rot. Bonds5

About 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 122667513) has the molecular formula C25H24FN6OP and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID122667513
Molecular FormulaC25H24FN6OP
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3nc(F)nc4c3ncn4C(C)P)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H24FN6OP/c1-14-8-7-9-17-12-19(32(24(33)20(14)17)18-10-5-4-6-11-18)15(2)28-22-21-23(30-25(26)29-22)31(13-27-21)16(3)34/h4-13,15-16H,34H2,1-3H3,(H,28,29,30)/t15-,16?/m0/s1
InChIKeyAWRKDEAPIAIWPR-VYRBHSGPSA-N
XLogP5.14
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008898
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
2-(3,5-difluorophenyl)-3-[1-(8,9-dihydro-7H-purin-6-ylamino)ethyl]-8-methylisoquinolin-1-one
CID 126756048
3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 71483967
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
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
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 122667513) is 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3nc(F)nc4c3ncn4C(C)P)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is AWRKDEAPIAIWPR-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H24FN6OP/c1-14-8-7-9-17-12-19(32(24(33)20(14)17)18-10-5-4-6-11-18)15(2)28-22-21-23(30-25(26)29-22)31(13-27-21)16(3)34/h4-13,15-16H,34H2,1-3H3,(H,28,29,30)/t15-,16?/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 474.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-fluoro-9-(1-phosphanylethyl)purin-6-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 122667513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).