(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C12H18BrN7O2S — CID 58981877

IUPAC(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2n[nH]c(S(C)=O)n2)ncc1Br
InChIInChI=1S/C12H18BrN7O2S/c1-6(2)8(5-21)15-9-7(13)4-14-10(16-9)17-11-18-12(20-19-11)23(3)22/h4,6,8,21H,5H2,1-3H3,(H3,14,15,16,17,18,19,20)/t8-,23?/m0/s1
InChIKeyTVZZBHGLYQFVFJ-AXDJPCEYSA-N
MW404.29 g/mol
LogP1.27
Rot. Bonds7

About (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 58981877) has the molecular formula C12H18BrN7O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID58981877
Molecular FormulaC12H18BrN7O2S
Molecular Weight404.29 g/mol
Exact Mass403.04
IUPAC Name(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2n[nH]c(S(C)=O)n2)ncc1Br
InChIInChI=1S/C12H18BrN7O2S/c1-6(2)8(5-21)15-9-7(13)4-14-10(16-9)17-11-18-12(20-19-11)23(3)22/h4,6,8,21H,5H2,1-3H3,(H3,14,15,16,17,18,19,20)/t8-,23?/m0/s1
InChIKeyTVZZBHGLYQFVFJ-AXDJPCEYSA-N
XLogP1.27
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 58981877) is (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2n[nH]c(S(C)=O)n2)ncc1Br.
What is the InChIKey of (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is TVZZBHGLYQFVFJ-AXDJPCEYSA-N. The full InChI is InChI=1S/C12H18BrN7O2S/c1-6(2)8(5-21)15-9-7(13)4-14-10(16-9)17-11-18-12(20-19-11)23(3)22/h4,6,8,21H,5H2,1-3H3,(H3,14,15,16,17,18,19,20)/t8-,23?/m0/s1.
What are the key properties of (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 404.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-bromo-2-[(5-methylsulfinyl-1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 58981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).