methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate

C27H26FN7O3 — CID 77456180

IUPACmethyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2nc(C(C)Nc3ncnc4c3ncn4C3CCCCO3)n(-c3ccccc3)c12
InChIInChI=1S/C27H26FN7O3/c1-16(32-24-22-26(30-14-29-24)34(15-31-22)20-10-6-7-13-38-20)25-33-19-12-11-18(28)21(27(36)37-2)23(19)35(25)17-8-4-3-5-9-17/h3-5,8-9,11-12,14-16,20H,6-7,10,13H2,1-2H3,(H,29,30,32)
InChIKeyGTSZTUBWSBUICJ-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.96
Rot. Bonds6

About methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate

methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate (PubChem CID 77456180) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
PubChem CID77456180
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Namemethyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2nc(C(C)Nc3ncnc4c3ncn4C3CCCCO3)n(-c3ccccc3)c12
InChIInChI=1S/C27H26FN7O3/c1-16(32-24-22-26(30-14-29-24)34(15-31-22)20-10-6-7-13-38-20)25-33-19-12-11-18(28)21(27(36)37-2)23(19)35(25)17-8-4-3-5-9-17/h3-5,8-9,11-12,14-16,20H,6-7,10,13H2,1-2H3,(H,29,30,32)
InChIKeyGTSZTUBWSBUICJ-UHFFFAOYSA-N
XLogP4.96
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456404
N-[1-(7-bromo-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123275466
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
N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123304251
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
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
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
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate (CID 77456180) is methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate is COC(=O)c1c(F)ccc2nc(C(C)Nc3ncnc4c3ncn4C3CCCCO3)n(-c3ccccc3)c12.
What is the InChIKey of methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate?
The InChIKey is GTSZTUBWSBUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-16(32-24-22-26(30-14-29-24)34(15-31-22)20-10-6-7-13-38-20)25-33-19-12-11-18(28)21(27(36)37-2)23(19)35(25)17-8-4-3-5-9-17/h3-5,8-9,11-12,14-16,20H,6-7,10,13H2,1-2H3,(H,29,30,32).
What are the key properties of methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate?
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate has a molecular weight of 515.55 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate is sourced from PubChem (CID 77456180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).