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

C14H11BrN6 — CID 77106292

IUPAC5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2ncc3ccccc32)nc(N)c1Br
InChIInChI=1S/C14H11BrN6/c1-2-7-17-13-11(15)12(16)19-14(20-13)21-10-6-4-3-5-9(10)8-18-21/h1,3-6,8H,7H2,(H3,16,17,19,20)
InChIKeyHOEWDHDEZCYQPM-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.21
Rot. Bonds3

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

5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine (PubChem CID 77106292) has the molecular formula C14H11BrN6 and a molecular weight of 343.19 g/mol. Its IUPAC name is 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
PubChem CID77106292
Molecular FormulaC14H11BrN6
Molecular Weight343.19 g/mol
Exact Mass342.02
IUPAC Name5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine
SMILESC#CCNc1nc(-n2ncc3ccccc32)nc(N)c1Br
InChIInChI=1S/C14H11BrN6/c1-2-7-17-13-11(15)12(16)19-14(20-13)21-10-6-4-3-5-9(10)8-18-21/h1,3-6,8H,7H2,(H3,16,17,19,20)
InChIKeyHOEWDHDEZCYQPM-UHFFFAOYSA-N
XLogP2.21
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.21
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-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine (CID 77106292) is 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine is C#CCNc1nc(-n2ncc3ccccc32)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
The InChIKey is HOEWDHDEZCYQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN6/c1-2-7-17-13-11(15)12(16)19-14(20-13)21-10-6-4-3-5-9(10)8-18-21/h1,3-6,8H,7H2,(H3,16,17,19,20).
What are the key properties of 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine?
5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine has a molecular weight of 343.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-indazol-1-yl-4-N-prop-2-ynylpyrimidine-4,6-diamine is sourced from PubChem (CID 77106292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).