(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H17F2N7O2 — CID 54405564

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ncnc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c12
InChIInChI=1S/C18H17F2N7O2/c1-11(27-10-24-16-15(27)17(29-2)23-8-22-16)18(28,6-26-9-21-7-25-26)13-4-3-12(19)5-14(13)20/h3-5,7-11,28H,6H2,1-2H3/t11-,18-/m1/s1
InChIKeyVQKZMPSNYUWBGC-ADLMAVQZSA-N
MW401.38 g/mol
LogP1.85
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 54405564) has the molecular formula C18H17F2N7O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID54405564
Molecular FormulaC18H17F2N7O2
Molecular Weight401.38 g/mol
Exact Mass401.14
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCOc1ncnc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c12
InChIInChI=1S/C18H17F2N7O2/c1-11(27-10-24-16-15(27)17(29-2)23-8-22-16)18(28,6-26-9-21-7-25-26)13-4-3-12(19)5-14(13)20/h3-5,7-11,28H,6H2,1-2H3/t11-,18-/m1/s1
InChIKeyVQKZMPSNYUWBGC-ADLMAVQZSA-N
XLogP1.85
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
CID 18975241
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3S)-2-(2,4-difluorophenyl)-5-(6-methoxy-3-pyridinyl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466771
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[1,3]thiazolo[5,4-f]quinazolin-9-one
CID 71528324
7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
CID 18975216
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 54405564) is (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is COc1ncnc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c12.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is VQKZMPSNYUWBGC-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H17F2N7O2/c1-11(27-10-24-16-15(27)17(29-2)23-8-22-16)18(28,6-26-9-21-7-25-26)13-4-3-12(19)5-14(13)20/h3-5,7-11,28H,6H2,1-2H3/t11-,18-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 401.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(6-methoxypurin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 54405564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).