6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C15H17BrN6S — CID 58364660

IUPAC6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)cn1
InChIInChI=1S/C15H17BrN6S/c1-21-8-9(6-18-21)10-7-19-22-14(17)12(16)13(20-15(10)22)11-4-2-3-5-23-11/h6-8,11H,2-5,17H2,1H3
InChIKeyXETBFHVLIQOSSC-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.43
Rot. Bonds2

About 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58364660) has the molecular formula C15H17BrN6S and a molecular weight of 393.31 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58364660
Molecular FormulaC15H17BrN6S
Molecular Weight393.31 g/mol
Exact Mass392.04
IUPAC Name6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)cn1
InChIInChI=1S/C15H17BrN6S/c1-21-8-9(6-18-21)10-7-19-22-14(17)12(16)13(20-15(10)22)11-4-2-3-5-23-11/h6-8,11H,2-5,17H2,1H3
InChIKeyXETBFHVLIQOSSC-UHFFFAOYSA-N
XLogP3.43
TPSA74.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58364660) is 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCCS4)nc23)cn1.
What is the InChIKey of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XETBFHVLIQOSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6S/c1-21-8-9(6-18-21)10-7-19-22-14(17)12(16)13(20-15(10)22)11-4-2-3-5-23-11/h6-8,11H,2-5,17H2,1H3.
What are the key properties of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 393.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(thian-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58364660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).