6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C13H14BrN7S — CID 71058409

IUPAC6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CNCCS2)nc2c(-c3cn[nH]c3)cnn12
InChIInChI=1S/C13H14BrN7S/c14-10-11(9-6-16-1-2-22-9)20-13-8(7-3-17-18-4-7)5-19-21(13)12(10)15/h3-5,9,16H,1-2,6,15H2,(H,17,18)
InChIKeyCNIGKDRUSZGEER-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.84
Rot. Bonds2

About 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71058409) has the molecular formula C13H14BrN7S and a molecular weight of 380.28 g/mol. Its IUPAC name is 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71058409
Molecular FormulaC13H14BrN7S
Molecular Weight380.28 g/mol
Exact Mass379.02
IUPAC Name6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C2CNCCS2)nc2c(-c3cn[nH]c3)cnn12
InChIInChI=1S/C13H14BrN7S/c14-10-11(9-6-16-1-2-22-9)20-13-8(7-3-17-18-4-7)5-19-21(13)12(10)15/h3-5,9,16H,1-2,6,15H2,(H,17,18)
InChIKeyCNIGKDRUSZGEER-UHFFFAOYSA-N
XLogP1.84
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71058409) is 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C2CNCCS2)nc2c(-c3cn[nH]c3)cnn12.
What is the InChIKey of 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CNIGKDRUSZGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7S/c14-10-11(9-6-16-1-2-22-9)20-13-8(7-3-17-18-4-7)5-19-21(13)12(10)15/h3-5,9,16H,1-2,6,15H2,(H,17,18).
What are the key properties of 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 380.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1H-pyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71058409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).