3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide

C28H28ClN11O — CID 24830232

IUPAC3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(N3CCNCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C28H28ClN11O/c1-17(27-37-36-24-10-9-23(38-40(24)27)34-20-4-2-3-19(29)15-20)33-28(41)25-26(30)32-16-22(35-25)18-5-7-21(8-6-18)39-13-11-31-12-14-39/h2-10,15-17,31H,11-14H2,1H3,(H2,30,32)(H,33,41)(H,34,38)/t17-/m1/s1
InChIKeyGNYHCQZZCYFLSG-QGZVFWFLSA-N
MW570.06 g/mol
LogP3.46
Rot. Bonds7

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide (PubChem CID 24830232) has the molecular formula C28H28ClN11O and a molecular weight of 570.06 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-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide
PubChem CID24830232
Molecular FormulaC28H28ClN11O
Molecular Weight570.06 g/mol
Exact Mass569.22
IUPAC Name3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(N3CCNCC3)cc2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
InChIInChI=1S/C28H28ClN11O/c1-17(27-37-36-24-10-9-23(38-40(24)27)34-20-4-2-3-19(29)15-20)33-28(41)25-26(30)32-16-22(35-25)18-5-7-21(8-6-18)39-13-11-31-12-14-39/h2-10,15-17,31H,11-14H2,1H3,(H2,30,32)(H,33,41)(H,34,38)/t17-/m1/s1
InChIKeyGNYHCQZZCYFLSG-QGZVFWFLSA-N
XLogP3.46
TPSA151.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide (CID 24830232) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc(N3CCNCC3)cc2)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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide?
The InChIKey is GNYHCQZZCYFLSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28ClN11O/c1-17(27-37-36-24-10-9-23(38-40(24)27)34-20-4-2-3-19(29)15-20)33-28(41)25-26(30)32-16-22(35-25)18-5-7-21(8-6-18)39-13-11-31-12-14-39/h2-10,15-17,31H,11-14H2,1H3,(H2,30,32)(H,33,41)(H,34,38)/t17-/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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide has a molecular weight of 570.06 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 11 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-(4-piperazin-1-ylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 24830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).