3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide

C21H23N9O — CID 143648821

IUPAC3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide
SMILESCCC(C)Nc1ccc2nnc(CNC(=O)c3nc(-c4ccccc4)cnc3N)n2n1
InChIInChI=1S/C21H23N9O/c1-3-13(2)25-16-9-10-17-27-28-18(30(17)29-16)12-24-21(31)19-20(22)23-11-15(26-19)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H2,22,23)(H,24,31)(H,25,29)
InChIKeyCGEQMOOWGTXTGB-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.30
Rot. Bonds7

About 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide

3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide (PubChem CID 143648821) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide
PubChem CID143648821
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide
SMILESCCC(C)Nc1ccc2nnc(CNC(=O)c3nc(-c4ccccc4)cnc3N)n2n1
InChIInChI=1S/C21H23N9O/c1-3-13(2)25-16-9-10-17-27-28-18(30(17)29-16)12-24-21(31)19-20(22)23-11-15(26-19)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H2,22,23)(H,24,31)(H,25,29)
InChIKeyCGEQMOOWGTXTGB-UHFFFAOYSA-N
XLogP2.30
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide (CID 143648821) is 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide is CCC(C)Nc1ccc2nnc(CNC(=O)c3nc(-c4ccccc4)cnc3N)n2n1.
What is the InChIKey of 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide?
The InChIKey is CGEQMOOWGTXTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-3-13(2)25-16-9-10-17-27-28-18(30(17)29-16)12-24-21(31)19-20(22)23-11-15(26-19)14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H2,22,23)(H,24,31)(H,25,29).
What are the key properties of 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide?
3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 143648821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).