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

C28H28FN7O — CID 123304251

IUPACN-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESFc1ccc2nc(CCNc3ncnc4c3ncn4[C@@H]3CCCCO3)n(-c3ccccc3)c2c1C1CC1
InChIInChI=1S/C28H28FN7O/c29-20-11-12-21-26(24(20)18-9-10-18)36(19-6-2-1-3-7-19)22(34-21)13-14-30-27-25-28(32-16-31-27)35(17-33-25)23-8-4-5-15-37-23/h1-3,6-7,11-12,16-18,23H,4-5,8-10,13-15H2,(H,30,31,32)/t23-/m0/s1
InChIKeyGUYVPDYAXPNJAV-QHCPKHFHSA-N
MW497.58 g/mol
LogP5.54
Rot. Bonds7

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

N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (PubChem CID 123304251) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.

Molecular Properties

Compound NameN-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
PubChem CID123304251
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC NameN-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
SMILESFc1ccc2nc(CCNc3ncnc4c3ncn4[C@@H]3CCCCO3)n(-c3ccccc3)c2c1C1CC1
InChIInChI=1S/C28H28FN7O/c29-20-11-12-21-26(24(20)18-9-10-18)36(19-6-2-1-3-7-19)22(34-21)13-14-30-27-25-28(32-16-31-27)35(17-33-25)23-8-4-5-15-37-23/h1-3,6-7,11-12,16-18,23H,4-5,8-10,13-15H2,(H,30,31,32)/t23-/m0/s1
InChIKeyGUYVPDYAXPNJAV-QHCPKHFHSA-N
XLogP5.54
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine 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-[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
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-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
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
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
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
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The IUPAC name of N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine (CID 123304251) is N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine.
What is the SMILES notation for N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The canonical SMILES for N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is Fc1ccc2nc(CCNc3ncnc4c3ncn4[C@@H]3CCCCO3)n(-c3ccccc3)c2c1C1CC1.
What is the InChIKey of N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
The InChIKey is GUYVPDYAXPNJAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28FN7O/c29-20-11-12-21-26(24(20)18-9-10-18)36(19-6-2-1-3-7-19)22(34-21)13-14-30-27-25-28(32-16-31-27)35(17-33-25)23-8-4-5-15-37-23/h1-3,6-7,11-12,16-18,23H,4-5,8-10,13-15H2,(H,30,31,32)/t23-/m0/s1.
What are the key properties of N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine?
N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine has a molecular weight of 497.58 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine is sourced from PubChem (CID 123304251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).