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

C15H12BrN7S — CID 77106501

IUPAC5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2ncc3ccccc32)nc(NCc2cncs2)c1Br
InChIInChI=1S/C15H12BrN7S/c16-12-13(17)21-15(22-14(12)19-7-10-6-18-8-24-10)23-11-4-2-1-3-9(11)5-20-23/h1-6,8H,7H2,(H3,17,19,21,22)
InChIKeyYUWMSAPDGLGOKO-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.23
Rot. Bonds4

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

5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 77106501) has the molecular formula C15H12BrN7S and a molecular weight of 402.28 g/mol. Its IUPAC name is 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine
PubChem CID77106501
Molecular FormulaC15H12BrN7S
Molecular Weight402.28 g/mol
Exact Mass401.01
IUPAC Name5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2ncc3ccccc32)nc(NCc2cncs2)c1Br
InChIInChI=1S/C15H12BrN7S/c16-12-13(17)21-15(22-14(12)19-7-10-6-18-8-24-10)23-11-4-2-1-3-9(11)5-20-23/h1-6,8H,7H2,(H3,17,19,21,22)
InChIKeyYUWMSAPDGLGOKO-UHFFFAOYSA-N
XLogP3.23
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.23
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-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine (CID 77106501) is 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine is Nc1nc(-n2ncc3ccccc32)nc(NCc2cncs2)c1Br.
What is the InChIKey of 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is YUWMSAPDGLGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN7S/c16-12-13(17)21-15(22-14(12)19-7-10-6-18-8-24-10)23-11-4-2-1-3-9(11)5-20-23/h1-6,8H,7H2,(H3,17,19,21,22).
What are the key properties of 5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine?
5-bromo-2-indazol-1-yl-4-N-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 402.28 g/mol, XLogP of 3.23, 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-(1,3-thiazol-5-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 77106501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).