3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C13H12BrN5S — CID 21067041

IUPAC3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C13H12BrN5S/c1-20-12-5-11(16-7-9-3-2-4-15-6-9)19-13(18-12)10(14)8-17-19/h2-6,8,16H,7H2,1H3
InChIKeyWDQLKDAPTHYYSE-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067041) has the molecular formula C13H12BrN5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067041
Molecular FormulaC13H12BrN5S
Molecular Weight350.25 g/mol
Exact Mass349.00
IUPAC Name3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C13H12BrN5S/c1-20-12-5-11(16-7-9-3-2-4-15-6-9)19-13(18-12)10(14)8-17-19/h2-6,8,16H,7H2,1H3
InChIKeyWDQLKDAPTHYYSE-UHFFFAOYSA-N
XLogP3.22
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067041) is 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WDQLKDAPTHYYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5S/c1-20-12-5-11(16-7-9-3-2-4-15-6-9)19-13(18-12)10(14)8-17-19/h2-6,8,16H,7H2,1H3.
What are the key properties of 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 350.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).