3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide

C19H18ClN9O — CID 143648787

IUPAC3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide
SMILESCCc1cnc(N)c(C(=O)NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1
InChIInChI=1S/C19H18ClN9O/c1-2-12-9-22-18(21)17(25-12)19(30)23-10-16-27-26-15-7-6-14(28-29(15)16)24-13-5-3-4-11(20)8-13/h3-9H,2,10H2,1H3,(H2,21,22)(H,23,30)(H,24,28)
InChIKeyBYJLRDPXPCMUKJ-UHFFFAOYSA-N
MW423.87 g/mol
LogP2.39
Rot. Bonds6

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

3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide (PubChem CID 143648787) has the molecular formula C19H18ClN9O and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide
PubChem CID143648787
Molecular FormulaC19H18ClN9O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide
SMILESCCc1cnc(N)c(C(=O)NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1
InChIInChI=1S/C19H18ClN9O/c1-2-12-9-22-18(21)17(25-12)19(30)23-10-16-27-26-15-7-6-14(28-29(15)16)24-13-5-3-4-11(20)8-13/h3-9H,2,10H2,1H3,(H2,21,22)(H,23,30)(H,24,28)
InChIKeyBYJLRDPXPCMUKJ-UHFFFAOYSA-N
XLogP2.39
TPSA136.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide
CID 143648753
3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
CID 143648778
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,3-dimethylbut-1-ynyl)pyrazine-2-carboxamide
CID 24829565
2-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]benzamide
CID 59339177
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(2-pyridin-2-ylethynyl)pyrazine-2-carboxamide
CID 24829731
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
CID 24829732
3-amino-N-[[6-(butan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-phenylpyrazine-2-carboxamide
CID 143648821
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339061
N-(3-chlorophenyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339297
N-(3-chlorophenyl)-3-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339046
N-(3-chlorophenyl)-3-(indol-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339296
N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339250

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide (CID 143648787) is 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide is CCc1cnc(N)c(C(=O)NCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.
What is the InChIKey of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide?
The InChIKey is BYJLRDPXPCMUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN9O/c1-2-12-9-22-18(21)17(25-12)19(30)23-10-16-27-26-15-7-6-14(28-29(15)16)24-13-5-3-4-11(20)8-13/h3-9H,2,10H2,1H3,(H2,21,22)(H,23,30)(H,24,28).
What are the key properties of 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide?
3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide has a molecular weight of 423.87 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 143648787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).