2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

C25H25FN6O4 — CID 170693024

IUPAC2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25FN6O4/c1-27-18(33)11-17-20(34)21(35)25(36-17)32-13-29-19-23(28-12-14-7-3-2-4-8-14)30-22(31-24(19)32)15-9-5-6-10-16(15)26/h2-10,13,17,20-21,25,34-35H,11-12H2,1H3,(H,27,33)(H,28,30,31)/t17-,20+,21+,25+/m0/s1
InChIKeyALVRMZQYRLIYCY-XXNSQIBZSA-N
MW492.51 g/mol
LogP2.00
Rot. Bonds7

About 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide

2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (PubChem CID 170693024) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
PubChem CID170693024
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4F)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H25FN6O4/c1-27-18(33)11-17-20(34)21(35)25(36-17)32-13-29-19-23(28-12-14-7-3-2-4-8-14)30-22(31-24(19)32)15-9-5-6-10-16(15)26/h2-10,13,17,20-21,25,34-35H,11-12H2,1H3,(H,27,33)(H,28,30,31)/t17-,20+,21+,25+/m0/s1
InChIKeyALVRMZQYRLIYCY-XXNSQIBZSA-N
XLogP2.00
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-methoxyphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693035
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[3-(methylamino)phenyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 170693027
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-ethylpurin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562598
(2R,3S,5R)-2-[6-(benzylamino)-2-methoxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59801631
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2R,3R,4S,5R)-5-[6-(benzylamino)-2-methylpurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 175233007

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide (CID 170693024) is 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(-c4ccccc4F)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
The InChIKey is ALVRMZQYRLIYCY-XXNSQIBZSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-27-18(33)11-17-20(34)21(35)25(36-17)32-13-29-19-23(28-12-14-7-3-2-4-8-14)30-22(31-24(19)32)15-9-5-6-10-16(15)26/h2-10,13,17,20-21,25,34-35H,11-12H2,1H3,(H,27,33)(H,28,30,31)/t17-,20+,21+,25+/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide?
2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide has a molecular weight of 492.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(2-fluorophenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide is sourced from PubChem (CID 170693024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).