5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine

C15H13BrN8S — CID 77107496

IUPAC5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine
SMILESCc1ncsc1CNc1nc(-n2ncc3ncccc32)nc(N)c1Br
InChIInChI=1S/C15H13BrN8S/c1-8-11(25-7-20-8)6-19-14-12(16)13(17)22-15(23-14)24-10-3-2-4-18-9(10)5-21-24/h2-5,7H,6H2,1H3,(H3,17,19,22,23)
InChIKeyVGIKUPLYZUBYQM-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.93
Rot. Bonds4

About 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine

5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine (PubChem CID 77107496) has the molecular formula C15H13BrN8S and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine
PubChem CID77107496
Molecular FormulaC15H13BrN8S
Molecular Weight417.30 g/mol
Exact Mass416.02
IUPAC Name5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine
SMILESCc1ncsc1CNc1nc(-n2ncc3ncccc32)nc(N)c1Br
InChIInChI=1S/C15H13BrN8S/c1-8-11(25-7-20-8)6-19-14-12(16)13(17)22-15(23-14)24-10-3-2-4-18-9(10)5-21-24/h2-5,7H,6H2,1H3,(H3,17,19,22,23)
InChIKeyVGIKUPLYZUBYQM-UHFFFAOYSA-N
XLogP2.93
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine (CID 77107496) is 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine is Cc1ncsc1CNc1nc(-n2ncc3ncccc32)nc(N)c1Br.
What is the InChIKey of 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine?
The InChIKey is VGIKUPLYZUBYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN8S/c1-8-11(25-7-20-8)6-19-14-12(16)13(17)22-15(23-14)24-10-3-2-4-18-9(10)5-21-24/h2-5,7H,6H2,1H3,(H3,17,19,22,23).
What are the key properties of 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine?
5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine has a molecular weight of 417.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-pyrazolo[4,5-b]pyridin-1-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 77107496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).