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

C25H19ClN10O — CID 24829731

IUPAC3-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
SMILESC[C@@H](NC(=O)c1nc(C#Cc2ccccn2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C25H19ClN10O/c1-15(24-34-33-21-11-10-20(35-36(21)24)31-18-7-4-5-16(26)13-18)30-25(37)22-23(27)29-14-19(32-22)9-8-17-6-2-3-12-28-17/h2-7,10-15H,1H3,(H2,27,29)(H,30,37)(H,31,35)/t15-/m1/s1
InChIKeyRAADQZMPDYZLDQ-OAHLLOKOSA-N
MW510.95 g/mol
LogP3.18
Rot. Bonds5

About 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

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 (PubChem CID 24829731) has the molecular formula C25H19ClN10O and a molecular weight of 510.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID24829731
Molecular FormulaC25H19ClN10O
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC Name3-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
SMILESC[C@@H](NC(=O)c1nc(C#Cc2ccccn2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C25H19ClN10O/c1-15(24-34-33-21-11-10-20(35-36(21)24)31-18-7-4-5-16(26)13-18)30-25(37)22-23(27)29-14-19(32-22)9-8-17-6-2-3-12-28-17/h2-7,10-15H,1H3,(H2,27,29)(H,30,37)(H,31,35)/t15-/m1/s1
InChIKeyRAADQZMPDYZLDQ-OAHLLOKOSA-N
XLogP3.18
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1nc(C#Cc2ccccn2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.
What is the InChIKey of 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?
The InChIKey is RAADQZMPDYZLDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H19ClN10O/c1-15(24-34-33-21-11-10-20(35-36(21)24)31-18-7-4-5-16(26)13-18)30-25(37)22-23(27)29-14-19(32-22)9-8-17-6-2-3-12-28-17/h2-7,10-15H,1H3,(H2,27,29)(H,30,37)(H,31,35)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.95 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24829731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).