(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide

C23H20Cl2FN7O3 — CID 167153435

IUPAC(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(F)ccc4Cl)nc(-c4cncc(Cl)c4)nc32)C[C@@H]1O
InChIInChI=1S/C23H20Cl2FN7O3/c1-27-23(35)19-16(34)6-17(36-19)33-10-30-18-21(29-8-11-5-14(26)2-3-15(11)25)31-20(32-22(18)33)12-4-13(24)9-28-7-12/h2-5,7,9-10,16-17,19,34H,6,8H2,1H3,(H,27,35)(H,29,31,32)/t16-,17+,19-/m0/s1
InChIKeyWIGKQEYOZFTQAG-SCTDSRPQSA-N
MW532.36 g/mol
LogP3.34
Rot. Bonds6

About (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide

(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 167153435) has the molecular formula C23H20Cl2FN7O3 and a molecular weight of 532.36 g/mol. Its IUPAC name is (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID167153435
Molecular FormulaC23H20Cl2FN7O3
Molecular Weight532.36 g/mol
Exact Mass531.10
IUPAC Name(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(F)ccc4Cl)nc(-c4cncc(Cl)c4)nc32)C[C@@H]1O
InChIInChI=1S/C23H20Cl2FN7O3/c1-27-23(35)19-16(34)6-17(36-19)33-10-30-18-21(29-8-11-5-14(26)2-3-15(11)25)31-20(32-22(18)33)12-4-13(24)9-28-7-12/h2-5,7,9-10,16-17,19,34H,6,8H2,1H3,(H,27,35)(H,29,31,32)/t16-,17+,19-/m0/s1
InChIKeyWIGKQEYOZFTQAG-SCTDSRPQSA-N
XLogP3.34
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide 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

(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153068
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
CID 171422278
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562506
(2R)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465219
(2S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 167153007
(1S,2R,3S,4R)-4-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylcyclopentane-1-carboxamide
CID 167153358
(2S,3R,4S,5S)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methylpyrrolidine-2-carboxamide
CID 170317272
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
CID 170317170
(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562535
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562564

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (CID 167153435) is (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(F)ccc4Cl)nc(-c4cncc(Cl)c4)nc32)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is WIGKQEYOZFTQAG-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H20Cl2FN7O3/c1-27-23(35)19-16(34)6-17(36-19)33-10-30-18-21(29-8-11-5-14(26)2-3-15(11)25)31-20(32-22(18)33)12-4-13(24)9-28-7-12/h2-5,7,9-10,16-17,19,34H,6,8H2,1H3,(H,27,35)(H,29,31,32)/t16-,17+,19-/m0/s1.
What are the key properties of (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 532.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-[6-[(2-chloro-5-fluorophenyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 167153435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).