(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

C24H22F3N7O4 — CID 164562543

IUPAC(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
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(-c4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H22F3N7O4/c1-28-22(37)18-16(35)17(36)23(38-18)34-11-31-15-20(30-9-12-4-2-6-14(8-12)24(25,26)27)32-19(33-21(15)34)13-5-3-7-29-10-13/h2-8,10-11,16-18,23,35-36H,9H2,1H3,(H,28,37)(H,30,32,33)/t16-,17+,18-,23+/m0/s1
InChIKeyCBVBJRHRTWTPKI-DDOIHHOZSA-N
MW529.48 g/mol
LogP1.88
Rot. Bonds6

About (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

(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 (PubChem CID 164562543) has the molecular formula C24H22F3N7O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164562543
Molecular FormulaC24H22F3N7O4
Molecular Weight529.48 g/mol
Exact Mass529.17
IUPAC Name(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
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(-c4cccnc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H22F3N7O4/c1-28-22(37)18-16(35)17(36)23(38-18)34-11-31-15-20(30-9-12-4-2-6-14(8-12)24(25,26)27)32-19(33-21(15)34)13-5-3-7-29-10-13/h2-8,10-11,16-18,23,35-36H,9H2,1H3,(H,28,37)(H,30,32,33)/t16-,17+,18-,23+/m0/s1
InChIKeyCBVBJRHRTWTPKI-DDOIHHOZSA-N
XLogP1.88
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(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
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(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
5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465171
(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,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
5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465016
3,4-dihydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]oxolane-2-carboxamide
CID 175465120

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)c4)nc(-c4cccnc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is CBVBJRHRTWTPKI-DDOIHHOZSA-N. The full InChI is InChI=1S/C24H22F3N7O4/c1-28-22(37)18-16(35)17(36)23(38-18)34-11-31-15-20(30-9-12-4-2-6-14(8-12)24(25,26)27)32-19(33-21(15)34)13-5-3-7-29-10-13/h2-8,10-11,16-18,23,35-36H,9H2,1H3,(H,28,37)(H,30,32,33)/t16-,17+,18-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.48 g/mol, XLogP of 1.88, 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)-3,4-dihydroxy-N-methyl-5-[2-pyridin-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 164562543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).