(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

C18H23F2N9O4 — CID 155374861

IUPAC(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)C(n2cnc3c(NCC(F)F)nc(-n4cc(CCOC)nn4)nc32)O1
InChIInChI=1S/C18H23F2N9O4/c1-21-16(31)11-5-10(30)17(33-11)28-8-23-13-14(22-6-12(19)20)24-18(25-15(13)28)29-7-9(26-27-29)3-4-32-2/h7-8,10-12,17,30H,3-6H2,1-2H3,(H,21,31)(H,22,24,25)/t10-,11+,17?/m1/s1
InChIKeyVXYONNNZDWKNAQ-XIPGDYJZSA-N
MW467.44 g/mol
LogP-0.33
Rot. Bonds9

About (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide

(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155374861) has the molecular formula C18H23F2N9O4 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID155374861
Molecular FormulaC18H23F2N9O4
Molecular Weight467.44 g/mol
Exact Mass467.18
IUPAC Name(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)C(n2cnc3c(NCC(F)F)nc(-n4cc(CCOC)nn4)nc32)O1
InChIInChI=1S/C18H23F2N9O4/c1-21-16(31)11-5-10(30)17(33-11)28-8-23-13-14(22-6-12(19)20)24-18(25-15(13)28)29-7-9(26-27-29)3-4-32-2/h7-8,10-12,17,30H,3-6H2,1-2H3,(H,21,31)(H,22,24,25)/t10-,11+,17?/m1/s1
InChIKeyVXYONNNZDWKNAQ-XIPGDYJZSA-N
XLogP-0.33
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374697
(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374833
(2S,3S,4R,5R)-3,4-dihydroxy-5-[2-[4-(2-methoxyethyl)triazol-1-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 155374836
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(4-methyltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163805288
(2S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(5-methyl-2H-triazol-4-yl)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374789
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
1-[6-(cyclopentylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methyltriazole-4-carboxamide;ethyl 1-[6-(cyclopentylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]triazole-4-carboxylate
CID 131726909
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
(2S,3S,4R,5R)-5-[2-(4-aminoimidazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 66630806
(2S,3S,4R,5R)-5-[6-(cyclobutylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155369623
[(2R,3S,4R,5R)-5-[6-amino-2-(4-butyltriazol-1-yl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156677

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (CID 155374861) is (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)C(n2cnc3c(NCC(F)F)nc(-n4cc(CCOC)nn4)nc32)O1.
What is the InChIKey of (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is VXYONNNZDWKNAQ-XIPGDYJZSA-N. The full InChI is InChI=1S/C18H23F2N9O4/c1-21-16(31)11-5-10(30)17(33-11)28-8-23-13-14(22-6-12(19)20)24-18(25-15(13)28)29-7-9(26-27-29)3-4-32-2/h7-8,10-12,17,30H,3-6H2,1-2H3,(H,21,31)(H,22,24,25)/t10-,11+,17?/m1/s1.
What are the key properties of (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
(2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 467.44 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).