2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol

C17H14N4O — CID 170023982

IUPAC2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2nnc(NC)c3ncccc23)c(O)c1
InChIInChI=1S/C17H14N4O/c1-3-5-11-7-8-12(14(22)10-11)15-13-6-4-9-19-16(13)17(18-2)21-20-15/h4,6-10,22H,1-2H3,(H,18,21)
InChIKeyQSAWXUAZGZKLJW-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.81
Rot. Bonds2

About 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol

2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol (PubChem CID 170023982) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol.

Molecular Properties

Compound Name2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol
PubChem CID170023982
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2nnc(NC)c3ncccc23)c(O)c1
InChIInChI=1S/C17H14N4O/c1-3-5-11-7-8-12(14(22)10-11)15-13-6-4-9-19-16(13)17(18-2)21-20-15/h4,6-10,22H,1-2H3,(H,18,21)
InChIKeyQSAWXUAZGZKLJW-UHFFFAOYSA-N
XLogP2.81
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol?
The IUPAC name of 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol (CID 170023982) is 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol.
What is the SMILES notation for 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol?
The canonical SMILES for 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol is CC#Cc1ccc(-c2nnc(NC)c3ncccc23)c(O)c1.
What is the InChIKey of 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol?
The InChIKey is QSAWXUAZGZKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-3-5-11-7-8-12(14(22)10-11)15-13-6-4-9-19-16(13)17(18-2)21-20-15/h4,6-10,22H,1-2H3,(H,18,21).
What are the key properties of 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol?
2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol has a molecular weight of 290.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(methylamino)pyrido[2,3-d]pyridazin-5-yl]-5-prop-1-ynylphenol is sourced from PubChem (CID 170023982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).