5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

C16H17BrN6O — CID 77106499

IUPAC5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2ncc3ccccc32)nc(NC2CCOCC2)c1Br
InChIInChI=1S/C16H17BrN6O/c17-13-14(18)21-16(22-15(13)20-11-5-7-24-8-6-11)23-12-4-2-1-3-10(12)9-19-23/h1-4,9,11H,5-8H2,(H3,18,20,21,22)
InChIKeyPXOKRGLRJOJXLP-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.75
Rot. Bonds3

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

5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (PubChem CID 77106499) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
PubChem CID77106499
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2ncc3ccccc32)nc(NC2CCOCC2)c1Br
InChIInChI=1S/C16H17BrN6O/c17-13-14(18)21-16(22-15(13)20-11-5-7-24-8-6-11)23-12-4-2-1-3-10(12)9-19-23/h1-4,9,11H,5-8H2,(H3,18,20,21,22)
InChIKeyPXOKRGLRJOJXLP-UHFFFAOYSA-N
XLogP2.75
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (CID 77106499) is 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is Nc1nc(-n2ncc3ccccc32)nc(NC2CCOCC2)c1Br.
What is the InChIKey of 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The InChIKey is PXOKRGLRJOJXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O/c17-13-14(18)21-16(22-15(13)20-11-5-7-24-8-6-11)23-12-4-2-1-3-10(12)9-19-23/h1-4,9,11H,5-8H2,(H3,18,20,21,22).
What are the key properties of 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine has a molecular weight of 389.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-indazol-1-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 77106499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).