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

C20H25F4N9O3 — CID 155374833

IUPAC(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCCC(F)(F)Cc1cn(-c2nc(NCC(C)(F)F)c3ncn(C4O[C@H](C(=O)NC)C[C@H]4O)c3n2)nn1
InChIInChI=1S/C20H25F4N9O3/c1-4-20(23,24)6-10-7-33(31-30-10)18-28-14(26-8-19(2,21)22)13-15(29-18)32(9-27-13)17-11(34)5-12(36-17)16(35)25-3/h7,9,11-12,17,34H,4-6,8H2,1-3H3,(H,25,35)(H,26,28,29)/t11-,12+,17?/m1/s1
InChIKeyRGPYRSVRJLTXDI-XGDHHHFCSA-N
MW515.47 g/mol
LogP1.46
Rot. Bonds9

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

(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide (PubChem CID 155374833) has the molecular formula C20H25F4N9O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
PubChem CID155374833
Molecular FormulaC20H25F4N9O3
Molecular Weight515.47 g/mol
Exact Mass515.20
IUPAC Name(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
SMILESCCC(F)(F)Cc1cn(-c2nc(NCC(C)(F)F)c3ncn(C4O[C@H](C(=O)NC)C[C@H]4O)c3n2)nn1
InChIInChI=1S/C20H25F4N9O3/c1-4-20(23,24)6-10-7-33(31-30-10)18-28-14(26-8-19(2,21)22)13-15(29-18)32(9-27-13)17-11(34)5-12(36-17)16(35)25-3/h7,9,11-12,17,34H,4-6,8H2,1-3H3,(H,25,35)(H,26,28,29)/t11-,12+,17?/m1/s1
InChIKeyRGPYRSVRJLTXDI-XGDHHHFCSA-N
XLogP1.46
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-[6-(2,2-difluoroethylamino)-2-[4-(2-methoxyethyl)triazol-1-yl]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 155374861
(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
(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
(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
(3S,4R,5R)-5-[6-(2,2-difluoroethylamino)-2-(triazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 155374699
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
(2S,4R,5R)-5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 167153030
(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
(2S,3S,4R,5R)-2-[6-(methylamino)-2-(4-phenyltriazol-1-yl)purin-9-yl]oxane-3,4,5-triol
CID 102429610
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The IUPAC name of (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) is (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is CCC(F)(F)Cc1cn(-c2nc(NCC(C)(F)F)c3ncn(C4O[C@H](C(=O)NC)C[C@H]4O)c3n2)nn1.
What is the InChIKey of (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
The InChIKey is RGPYRSVRJLTXDI-XGDHHHFCSA-N. The full InChI is InChI=1S/C20H25F4N9O3/c1-4-20(23,24)6-10-7-33(31-30-10)18-28-14(26-8-19(2,21)22)13-15(29-18)32(9-27-13)17-11(34)5-12(36-17)16(35)25-3/h7,9,11-12,17,34H,4-6,8H2,1-3H3,(H,25,35)(H,26,28,29)/t11-,12+,17?/m1/s1.
What are the key properties of (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide?
(2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[2-[4-(2,2-difluorobutyl)triazol-1-yl]-6-(2,2-difluoropropylamino)purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 155374833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).