3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride

C56H58ClF3N12O4 — CID 161135736

IUPAC3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
SMILESCC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1.F.[H][2H]
InChIInChI=1S/C28H27FN6O2.C18H17FN2O.C10H11ClN4O.FH.H2/c1-2-21(33-26-25-27(31-16-30-26)34(17-32-25)23-13-6-7-14-37-23)22-15-18-9-8-12-20(29)24(18)28(36)35(22)19-10-4-3-5-11-19;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;;/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-11,15H,2,20H2,1H3;5-7H,1-4H2;2*1H/t21-,23?;15-;;;/m00.../s1/i;;;;1+1
InChIKeyUMTQGQPJWBQJNF-ZOKFQPCJSA-N
MW1056.61 g/mol
LogP11.65
Rot. Bonds10

About 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride

3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride (PubChem CID 161135736) has the molecular formula C56H58ClF3N12O4 and a molecular weight of 1056.61 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
PubChem CID161135736
Molecular FormulaC56H58ClF3N12O4
Molecular Weight1056.61 g/mol
Exact Mass1055.44
IUPAC Name3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
SMILESCC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1.F.[H][2H]
InChIInChI=1S/C28H27FN6O2.C18H17FN2O.C10H11ClN4O.FH.H2/c1-2-21(33-26-25-27(31-16-30-26)34(17-32-25)23-13-6-7-14-37-23)22-15-18-9-8-12-20(29)24(18)28(36)35(22)19-10-4-3-5-11-19;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;;/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-11,15H,2,20H2,1H3;5-7H,1-4H2;2*1H/t21-,23?;15-;;;/m00.../s1/i;;;;1+1
InChIKeyUMTQGQPJWBQJNF-ZOKFQPCJSA-N
XLogP11.65
TPSA187.71 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.61
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride with MolForge

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Related Compounds

8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;8-fluoro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 159714222
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
CID 160967780
6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
CID 158968809
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
N-[1-(7-bromo-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123275466
N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456404
7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one
CID 160575229
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
carbanide;N-hydroxy-6-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyridine-3-carboxamide;methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]pyridine-3-carboxylate;vanadium
CID 158088305
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123850101

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride?
The IUPAC name of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride (CID 161135736) is 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride is CC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1.F.[H][2H].
What is the InChIKey of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride?
The InChIKey is UMTQGQPJWBQJNF-ZOKFQPCJSA-N. The full InChI is InChI=1S/C28H27FN6O2.C18H17FN2O.C10H11ClN4O.FH.H2/c1-2-21(33-26-25-27(31-16-30-26)34(17-32-25)23-13-6-7-14-37-23)22-15-18-9-8-12-20(29)24(18)28(36)35(22)19-10-4-3-5-11-19;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7;;/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-11,15H,2,20H2,1H3;5-7H,1-4H2;2*1H/t21-,23?;15-;;;/m00.../s1/i;;;;1+1.
What are the key properties of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride?
3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride has a molecular weight of 1056.61 g/mol, XLogP of 11.65, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride is sourced from PubChem (CID 161135736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).