N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine

C25H22F3N7O — CID 123850101

IUPACN-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESCC(Nc1ncnc2c1ncn2[C@@H]1CCCCO1)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22F3N7O/c1-14(32-23-22-25(30-12-29-23)34(13-31-22)21-4-2-3-7-36-21)24-33-19-6-5-15(26)11-20(19)35(24)18-9-16(27)8-17(28)10-18/h5-6,8-14,21H,2-4,7H2,1H3,(H,29,30,32)/t14?,21-/m0/s1
InChIKeyJQTBLWUSEILWRW-YNNZGITBSA-N
MW493.49 g/mol
LogP5.45
Rot. Bonds5

About N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine

N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (PubChem CID 123850101) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.

Molecular Properties

Compound NameN-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
PubChem CID123850101
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC NameN-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESCC(Nc1ncnc2c1ncn2[C@@H]1CCCCO1)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
InChIInChI=1S/C25H22F3N7O/c1-14(32-23-22-25(30-12-29-23)34(13-31-22)21-4-2-3-7-36-21)24-33-19-6-5-15(26)11-20(19)35(24)18-9-16(27)8-17(28)10-18/h5-6,8-14,21H,2-4,7H2,1H3,(H,29,30,32)/t14?,21-/m0/s1
InChIKeyJQTBLWUSEILWRW-YNNZGITBSA-N
XLogP5.45
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456060
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
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
(2S)-N-[2-[(1-ethylpiperidin-3-yl)amino]-4-fluorophenyl]-2-[[9-[(2S)-oxan-2-yl]purin-6-yl]amino]propanamide
CID 123597587
6-fluoro-1-(oxan-2-yl)benzimidazole
CID 141364724
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
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
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The IUPAC name of N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (CID 123850101) is N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.
What is the SMILES notation for N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The canonical SMILES for N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is CC(Nc1ncnc2c1ncn2[C@@H]1CCCCO1)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The InChIKey is JQTBLWUSEILWRW-YNNZGITBSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-14(32-23-22-25(30-12-29-23)34(13-31-22)21-4-2-3-7-36-21)24-33-19-6-5-15(26)11-20(19)35(24)18-9-16(27)8-17(28)10-18/h5-6,8-14,21H,2-4,7H2,1H3,(H,29,30,32)/t14?,21-/m0/s1.
What are the key properties of N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine has a molecular weight of 493.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,5-difluorophenyl)-6-fluorobenzimidazol-2-yl]ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is sourced from PubChem (CID 123850101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).