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

C24H24FN7O3 — CID 167153068

IUPAC(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)C[C@@H]1O
InChIInChI=1S/C24H24FN7O3/c1-13-4-3-5-14(6-13)9-28-22-19-23(31-21(30-22)15-7-16(25)11-27-10-15)32(12-29-19)18-8-17(33)20(35-18)24(34)26-2/h3-7,10-12,17-18,20,33H,8-9H2,1-2H3,(H,26,34)(H,28,30,31)/t17-,18+,20-/m0/s1
InChIKeyOTQYSLUYLGWOFV-NSHGMRRFSA-N
MW477.50 g/mol
LogP2.34
Rot. Bonds6

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

(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 167153068) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID167153068
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)C[C@@H]1O
InChIInChI=1S/C24H24FN7O3/c1-13-4-3-5-14(6-13)9-28-22-19-23(31-21(30-22)15-7-16(25)11-27-10-15)32(12-29-19)18-8-17(33)20(35-18)24(34)26-2/h3-7,10-12,17-18,20,33H,8-9H2,1-2H3,(H,26,34)(H,28,30,31)/t17-,18+,20-/m0/s1
InChIKeyOTQYSLUYLGWOFV-NSHGMRRFSA-N
XLogP2.34
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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
(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-[(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
(2S,3S,5R)-5-[6-(benzylamino)-2-propan-2-ylpurin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide
CID 167153359
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-fluoro-3-pyridinyl)-6-[(6-methyl-2-pyridinyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
CID 170317304
(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
CID 167153016
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide (CID 167153068) is (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)nc(-c4cncc(F)c4)nc32)C[C@@H]1O.
What is the InChIKey of (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is OTQYSLUYLGWOFV-NSHGMRRFSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-13-4-3-5-14(6-13)9-28-22-19-23(31-21(30-22)15-7-16(25)11-27-10-15)32(12-29-19)18-8-17(33)20(35-18)24(34)26-2/h3-7,10-12,17-18,20,33H,8-9H2,1-2H3,(H,26,34)(H,28,30,31)/t17-,18+,20-/m0/s1.
What are the key properties of (2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide?
(2S,3S,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.34, 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-[2-(5-fluoro-3-pyridinyl)-6-[(3-methylphenyl)methylamino]purin-9-yl]-3-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 167153068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).