(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C24H24FN7O4 — CID 164562564

IUPAC(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24FN7O4/c1-12-4-3-5-13(6-12)8-28-21-16-22(31-20(30-21)14-7-15(25)10-27-9-14)32(11-29-16)24-18(34)17(33)19(36-24)23(35)26-2/h3-7,9-11,17-19,24,33-34H,8H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1
InChIKeyHHJFTCFNSSUTNV-UAKAABGRSA-N
MW493.50 g/mol
LogP1.31
Rot. Bonds6

About (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 164562564) has the molecular formula C24H24FN7O4 and a molecular weight of 493.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID164562564
Molecular FormulaC24H24FN7O4
Molecular Weight493.50 g/mol
Exact Mass493.19
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H24FN7O4/c1-12-4-3-5-13(6-12)8-28-21-16-22(31-20(30-21)14-7-15(25)10-27-9-14)32(11-29-16)24-18(34)17(33)19(36-24)23(35)26-2/h3-7,9-11,17-19,24,33-34H,8H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1
InChIKeyHHJFTCFNSSUTNV-UAKAABGRSA-N
XLogP1.31
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465182
(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153068
(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-chloro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 170546780
(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
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
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-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562543
3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153024
(2R)-5-[6-(benzylamino)-2-(3-hydroxyphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465226

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (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) is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is HHJFTCFNSSUTNV-UAKAABGRSA-N. The full InChI is InChI=1S/C24H24FN7O4/c1-12-4-3-5-13(6-12)8-28-21-16-22(31-20(30-21)14-7-15(25)10-27-9-14)32(11-29-16)24-18(34)17(33)19(36-24)23(35)26-2/h3-7,9-11,17-19,24,33-34H,8H2,1-2H3,(H,26,35)(H,28,30,31)/t17-,18+,19-,24+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 493.50 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).