6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine

C16H11BrFN7O — CID 171617821

IUPAC6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1ccnc(Oc2ccc(-c3c(Br)nn4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C16H11BrFN7O/c1-8-4-5-20-16(23-8)26-11-3-2-9(6-10(11)18)12-13-15(19)21-7-22-25(13)24-14(12)17/h2-7H,1H3,(H2,19,21,22)
InChIKeyKKPCXRSBTYMVPD-UHFFFAOYSA-N
MW416.21 g/mol
LogP3.17
Rot. Bonds3

About 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine

6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 171617821) has the molecular formula C16H11BrFN7O and a molecular weight of 416.21 g/mol. Its IUPAC name is 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine
PubChem CID171617821
Molecular FormulaC16H11BrFN7O
Molecular Weight416.21 g/mol
Exact Mass415.02
IUPAC Name6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1ccnc(Oc2ccc(-c3c(Br)nn4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C16H11BrFN7O/c1-8-4-5-20-16(23-8)26-11-3-2-9(6-10(11)18)12-13-15(19)21-7-22-25(13)24-14(12)17/h2-7H,1H3,(H2,19,21,22)
InChIKeyKKPCXRSBTYMVPD-UHFFFAOYSA-N
XLogP3.17
TPSA104.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine (CID 171617821) is 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine is Cc1ccnc(Oc2ccc(-c3c(Br)nn4ncnc(N)c34)cc2F)n1.
What is the InChIKey of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is KKPCXRSBTYMVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN7O/c1-8-4-5-20-16(23-8)26-11-3-2-9(6-10(11)18)12-13-15(19)21-7-22-25(13)24-14(12)17/h2-7H,1H3,(H2,19,21,22).
What are the key properties of 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine?
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 416.21 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 171617821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).