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

C25H26N6O4 — CID 175465294

IUPAC(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(C)c4)nc32)C(O)C1O
InChIInChI=1S/C25H26N6O4/c1-14-7-6-10-16(11-14)21-29-22(27-12-15-8-4-3-5-9-15)17-23(30-21)31(13-28-17)25-19(33)18(32)20(35-25)24(34)26-2/h3-11,13,18-20,25,32-33H,12H2,1-2H3,(H,26,34)(H,27,29,30)/t18?,19?,20-,25?/m1/s1
InChIKeyAZQDPUFHNXBQIX-POULBNLKSA-N
MW474.52 g/mol
LogP1.78
Rot. Bonds6

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

(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 175465294) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
PubChem CID175465294
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(C)c4)nc32)C(O)C1O
InChIInChI=1S/C25H26N6O4/c1-14-7-6-10-16(11-14)21-29-22(27-12-15-8-4-3-5-9-15)17-23(30-21)31(13-28-17)25-19(33)18(32)20(35-25)24(34)26-2/h3-11,13,18-20,25,32-33H,12H2,1-2H3,(H,26,34)(H,27,29,30)/t18?,19?,20-,25?/m1/s1
InChIKeyAZQDPUFHNXBQIX-POULBNLKSA-N
XLogP1.78
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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-[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-[(3-chlorophenyl)methylamino]-2-(5-methyl-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153014
(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-[6-(benzylamino)-2-[4-(2-methoxyethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 164562519
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
(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,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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 175465294) is (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@@H]1OC(n2cnc3c(NCc4ccccc4)nc(-c4cccc(C)c4)nc32)C(O)C1O.
What is the InChIKey of (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is AZQDPUFHNXBQIX-POULBNLKSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-14-7-6-10-16(11-14)21-29-22(27-12-15-8-4-3-5-9-15)17-23(30-21)31(13-28-17)25-19(33)18(32)20(35-25)24(34)26-2/h3-11,13,18-20,25,32-33H,12H2,1-2H3,(H,26,34)(H,27,29,30)/t18?,19?,20-,25?/m1/s1.
What are the key properties of (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 175465294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).