5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine

C16H15BrN6 — CID 77108096

IUPAC5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2ncc3ccccc32)nc(NCC)c1Br
InChIInChI=1S/C16H15BrN6/c1-3-9-19-15-13(17)14(18-4-2)21-16(22-15)23-12-8-6-5-7-11(12)10-20-23/h1,5-8,10H,4,9H2,2H3,(H2,18,19,21,22)
InChIKeyZNQNZXVPHBQGBE-UHFFFAOYSA-N
MW371.24 g/mol
LogP3.05
Rot. Bonds5

About 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine

5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine (PubChem CID 77108096) has the molecular formula C16H15BrN6 and a molecular weight of 371.24 g/mol. Its IUPAC name is 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
PubChem CID77108096
Molecular FormulaC16H15BrN6
Molecular Weight371.24 g/mol
Exact Mass370.05
IUPAC Name5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2ncc3ccccc32)nc(NCC)c1Br
InChIInChI=1S/C16H15BrN6/c1-3-9-19-15-13(17)14(18-4-2)21-16(22-15)23-12-8-6-5-7-11(12)10-20-23/h1,5-8,10H,4,9H2,2H3,(H2,18,19,21,22)
InChIKeyZNQNZXVPHBQGBE-UHFFFAOYSA-N
XLogP3.05
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine (CID 77108096) is 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine is C#CCNc1nc(-n2ncc3ccccc32)nc(NCC)c1Br.
What is the InChIKey of 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The InChIKey is ZNQNZXVPHBQGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6/c1-3-9-19-15-13(17)14(18-4-2)21-16(22-15)23-12-8-6-5-7-11(12)10-20-23/h1,5-8,10H,4,9H2,2H3,(H2,18,19,21,22).
What are the key properties of 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine has a molecular weight of 371.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-N-ethyl-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine is sourced from PubChem (CID 77108096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).