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

C51H46F2N12O3 — CID 159714222

IUPAC8-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
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H27FN6O2.C23H19FN6O/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;1-2-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-14-7-6-10-16(24)19(14)23(31)30(18)15-8-4-3-5-9-15/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-13,17H,2H2,1H3,(H2,25,26,27,28,29)/t21-,23?;17-/m00/s1
InChIKeyMZFKQLFZVBGXJM-YIQVGPFOSA-N
MW913.01 g/mol
LogP9.89
Rot. Bonds11

About 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

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 (PubChem CID 159714222) has the molecular formula C51H46F2N12O3 and a molecular weight of 913.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID159714222
Molecular FormulaC51H46F2N12O3
Molecular Weight913.01 g/mol
Exact Mass912.38
IUPAC Name8-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
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H27FN6O2.C23H19FN6O/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;1-2-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-14-7-6-10-16(24)19(14)23(31)30(18)15-8-4-3-5-9-15/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-13,17H,2H2,1H3,(H2,25,26,27,28,29)/t21-,23?;17-/m00/s1
InChIKeyMZFKQLFZVBGXJM-YIQVGPFOSA-N
XLogP9.89
TPSA175.35 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.01
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
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
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MZFKQLFZVBGXJM-YIQVGPFOSA-N. The full InChI is InChI=1S/C28H27FN6O2.C23H19FN6O/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;1-2-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-14-7-6-10-16(24)19(14)23(31)30(18)15-8-4-3-5-9-15/h3-5,8-12,15-17,21,23H,2,6-7,13-14H2,1H3,(H,30,31,33);3-13,17H,2H2,1H3,(H2,25,26,27,28,29)/t21-,23?;17-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 913.01 g/mol, XLogP of 9.89, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159714222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).