3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C13H13BrN6 — CID 21067220

IUPAC3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCNc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C13H13BrN6/c1-15-11-5-12(17-7-9-3-2-4-16-6-9)20-13(19-11)10(14)8-18-20/h2-6,8,17H,7H2,1H3,(H,15,19)
InChIKeyNPQVWPSAOYDXDM-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.54
Rot. Bonds4

About 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 21067220) has the molecular formula C13H13BrN6 and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID21067220
Molecular FormulaC13H13BrN6
Molecular Weight333.19 g/mol
Exact Mass332.04
IUPAC Name3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCNc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIInChI=1S/C13H13BrN6/c1-15-11-5-12(17-7-9-3-2-4-16-6-9)20-13(19-11)10(14)8-18-20/h2-6,8,17H,7H2,1H3,(H,15,19)
InChIKeyNPQVWPSAOYDXDM-UHFFFAOYSA-N
XLogP2.54
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 21067220) is 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is NPQVWPSAOYDXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6/c1-15-11-5-12(17-7-9-3-2-4-16-6-9)20-13(19-11)10(14)8-18-20/h2-6,8,17H,7H2,1H3,(H,15,19).
What are the key properties of 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 333.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-methyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 21067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).