N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine

C25H24ClFN8O — CID 70679344

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C[C@H](C)O1
InChIInChI=1S/C25H24ClFN8O/c1-14-11-34(12-15(2)36-14)25-32-23(28-10-21-30-19-7-6-16(26)8-20(19)31-21)22-24(33-25)35(13-29-22)18-5-3-4-17(27)9-18/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)(H,28,32,33)/t14-,15+
InChIKeyMKTIAQPQUBRJAB-GASCZTMLSA-N
MW506.97 g/mol
LogP4.71
Rot. Bonds5

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine (PubChem CID 70679344) has the molecular formula C25H24ClFN8O and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine
PubChem CID70679344
Molecular FormulaC25H24ClFN8O
Molecular Weight506.97 g/mol
Exact Mass506.17
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine
SMILESC[C@@H]1CN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C[C@H](C)O1
InChIInChI=1S/C25H24ClFN8O/c1-14-11-34(12-15(2)36-14)25-32-23(28-10-21-30-19-7-6-16(26)8-20(19)31-21)22-24(33-25)35(13-29-22)18-5-3-4-17(27)9-18/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)(H,28,32,33)/t14-,15+
InChIKeyMKTIAQPQUBRJAB-GASCZTMLSA-N
XLogP4.71
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine (CID 70679344) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine is C[C@@H]1CN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)C[C@H](C)O1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine?
The InChIKey is MKTIAQPQUBRJAB-GASCZTMLSA-N. The full InChI is InChI=1S/C25H24ClFN8O/c1-14-11-34(12-15(2)36-14)25-32-23(28-10-21-30-19-7-6-16(26)8-20(19)31-21)22-24(33-25)35(13-29-22)18-5-3-4-17(27)9-18/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)(H,28,32,33)/t14-,15+.
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine has a molecular weight of 506.97 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-9-(3-fluorophenyl)purin-6-amine is sourced from PubChem (CID 70679344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).