5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine

C16H14BrN7S — CID 77106503

IUPAC5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
SMILESCc1ncsc1CNc1nc(-n2ncc3ccccc32)nc(N)c1Br
InChIInChI=1S/C16H14BrN7S/c1-9-12(25-8-20-9)7-19-15-13(17)14(18)22-16(23-15)24-11-5-3-2-4-10(11)6-21-24/h2-6,8H,7H2,1H3,(H3,18,19,22,23)
InChIKeyDGFHPCHDAOKRIG-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.54
Rot. Bonds4

About 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine

5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 77106503) has the molecular formula C16H14BrN7S and a molecular weight of 416.31 g/mol. Its IUPAC name is 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
PubChem CID77106503
Molecular FormulaC16H14BrN7S
Molecular Weight416.31 g/mol
Exact Mass415.02
IUPAC Name5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
SMILESCc1ncsc1CNc1nc(-n2ncc3ccccc32)nc(N)c1Br
InChIInChI=1S/C16H14BrN7S/c1-9-12(25-8-20-9)7-19-15-13(17)14(18)22-16(23-15)24-11-5-3-2-4-10(11)6-21-24/h2-6,8H,7H2,1H3,(H3,18,19,22,23)
InChIKeyDGFHPCHDAOKRIG-UHFFFAOYSA-N
XLogP3.54
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine (CID 77106503) is 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine is Cc1ncsc1CNc1nc(-n2ncc3ccccc32)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is DGFHPCHDAOKRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN7S/c1-9-12(25-8-20-9)7-19-15-13(17)14(18)22-16(23-15)24-11-5-3-2-4-10(11)6-21-24/h2-6,8H,7H2,1H3,(H3,18,19,22,23).
What are the key properties of 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine?
5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 416.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-indazol-1-yl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 77106503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).