N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine

C28H28FN7O — CID 77456404

IUPACN-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2ccc(F)c(C3CC3)c2n1-c1ccccc1
InChIInChI=1S/C28H28FN7O/c1-17(33-26-24-28(31-15-30-26)35(16-32-24)22-9-5-6-14-37-22)27-34-21-13-12-20(29)23(18-10-11-18)25(21)36(27)19-7-3-2-4-8-19/h2-4,7-8,12-13,15-18,22H,5-6,9-11,14H2,1H3,(H,30,31,33)
InChIKeyXSARGWXIOJIFPX-UHFFFAOYSA-N
MW497.58 g/mol
LogP6.05
Rot. Bonds6

About N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine

N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine (PubChem CID 77456404) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
PubChem CID77456404
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC NameN-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
SMILESCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2ccc(F)c(C3CC3)c2n1-c1ccccc1
InChIInChI=1S/C28H28FN7O/c1-17(33-26-24-28(31-15-30-26)35(16-32-24)22-9-5-6-14-37-22)27-34-21-13-12-20(29)23(18-10-11-18)25(21)36(27)19-7-3-2-4-8-19/h2-4,7-8,12-13,15-18,22H,5-6,9-11,14H2,1H3,(H,30,31,33)
InChIKeyXSARGWXIOJIFPX-UHFFFAOYSA-N
XLogP6.05
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(7-bromo-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123275466
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123304251
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123850101
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456060
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
8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenyl-8,8a-dihydroisoquinolin-1-one
CID 163791401
N-[2-[(11S)-7-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123731510
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
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
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
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine (CID 77456404) is N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine is CC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2ccc(F)c(C3CC3)c2n1-c1ccccc1.
What is the InChIKey of N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine?
The InChIKey is XSARGWXIOJIFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-17(33-26-24-28(31-15-30-26)35(16-32-24)22-9-5-6-14-37-22)27-34-21-13-12-20(29)23(18-10-11-18)25(21)36(27)19-7-3-2-4-8-19/h2-4,7-8,12-13,15-18,22H,5-6,9-11,14H2,1H3,(H,30,31,33).
What are the key properties of N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine?
N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine has a molecular weight of 497.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 77456404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).