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

C24H23F3N8O5 — CID 164562337

IUPAC(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)n4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H23F3N8O5/c1-28-22(38)18-16(36)17(37)23(40-18)35-10-31-15-20(30-8-12-4-3-5-14(32-12)24(25,26)27)33-19(34-21(15)35)11-6-13(39-2)9-29-7-11/h3-7,9-10,16-18,23,36-37H,8H2,1-2H3,(H,28,38)(H,30,33,34)/t16-,17+,18-,23+/m0/s1
InChIKeyQZINYDUOCVHRJR-DDOIHHOZSA-N
MW560.49 g/mol
LogP1.29
Rot. Bonds7

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

(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide (PubChem CID 164562337) has the molecular formula C24H23F3N8O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
PubChem CID164562337
Molecular FormulaC24H23F3N8O5
Molecular Weight560.49 g/mol
Exact Mass560.17
IUPAC Name(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)n4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H23F3N8O5/c1-28-22(38)18-16(36)17(37)23(40-18)35-10-31-15-20(30-8-12-4-3-5-14(32-12)24(25,26)27)33-19(34-21(15)35)11-6-13(39-2)9-29-7-11/h3-7,9-10,16-18,23,36-37H,8H2,1-2H3,(H,28,38)(H,30,33,34)/t16-,17+,18-,23+/m0/s1
InChIKeyQZINYDUOCVHRJR-DDOIHHOZSA-N
XLogP1.29
TPSA169.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(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
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-methoxy-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562497
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 170317248
(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
3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120
(2S)-5-[2-(5-ethoxy-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465182
N-ethyl-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(methylamino)purin-9-yl]oxolane-2-carboxamide
CID 171422309
(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
(2S)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465231
(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
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-[(6-bromo-2-pyridinyl)methylamino]-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-(trideuteriomethyl)oxolane-2-carboxamide
CID 164562430

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide (CID 164562337) is (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)n4)nc(-c4cncc(OC)c4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
The InChIKey is QZINYDUOCVHRJR-DDOIHHOZSA-N. The full InChI is InChI=1S/C24H23F3N8O5/c1-28-22(38)18-16(36)17(37)23(40-18)35-10-31-15-20(30-8-12-4-3-5-14(32-12)24(25,26)27)33-19(34-21(15)35)11-6-13(39-2)9-29-7-11/h3-7,9-10,16-18,23,36-37H,8H2,1-2H3,(H,28,38)(H,30,33,34)/t16-,17+,18-,23+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide?
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide has a molecular weight of 560.49 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-3,4-dihydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).