3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide

C116H111Cl5N46O9 — CID 157310814

About 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide (PubChem CID 157310814) has the molecular formula C116H111Cl5N46O9 and a molecular weight of 2470.74 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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide
• PubChem CID: 157310814
• Molecular Formula: C116H111Cl5N46O9
• Molecular Weight: 2470.74 g/mol
• Exact Mass: 2466.81
• IUPAC Name: 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide
• SMILES: CCC(O)C#Cc1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.CCN(CC)CC#Cc1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.C[C@@H](NC(=O)c1nc(C#CC2(O)CCCC2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.C[C@@H](NC(=O)c1nc(C#CCCO)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.C[C@@H](NC(=O)c1nc(C#CCO)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12
• InChI: InChI=1S/C25H27ClN10O.C25H24ClN9O2.C23H22ClN9O2.C22H20ClN9O2.C21H18ClN9O2/c1-4-35(5-2)13-7-10-19-15-28-23(27)22(31-19)25(37)29-16(3)24-33-32-21-12-11-20(34-36(21)24)30-18-9-6-8-17(26)14-18;1-15(23-33-32-20-8-7-19(34-35(20)23)30-17-6-4-5-16(26)13-17)29-24(36)21-22(27)28-14-18(31-21)9-12-25(37)10-2-3-11-25;1-3-17(34)8-7-16-12-26-21(25)20(29-16)23(35)27-13(2)22-31-30-19-10-9-18(32-33(19)22)28-15-6-4-5-14(24)11-15;1-13(26-22(34)19-20(24)25-12-16(28-19)6-2-3-10-33)21-30-29-18-9-8-17(31-32(18)21)27-15-7-4-5-14(23)11-15;1-12(25-21(33)18-19(23)24-11-15(27-18)6-3-9-32)20-29-28-17-8-7-16(30-31(17)20)26-14-5-2-4-13(22)10-14/h6,8-9,11-12,14-16H,4-5,13H2,1-3H3,(H2,27,28)(H,29,37)(H,30,34);4-8,13-15,37H,2-3,10-11H2,1H3,(H2,27,28)(H,29,36)(H,30,34);4-6,9-13,17,34H,3H2,1-2H3,(H2,25,26)(H,27,35)(H,28,32);4-5,7-9,11-13,33H,3,10H2,1H3,(H2,24,25)(H,26,34)(H,27,31);2,4-5,7-8,10-12,32H,9H2,1H3,(H2,23,24)(H,25,33)(H,26,30)/t16-;15-;13-,17?;13-;12-/m11111/s1
• InChIKey: BDACKIAFWDIZBH-HHXVLNMQSA-N
• XLogP: 12.47
• TPSA: 764.21 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 50
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.74
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide (CID 157310814) is 3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide is CCC(O)C#Cc1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.CCN(CC)CC#Cc1cnc(N)c(C(=O)N[C@H](C)c2nnc3ccc(Nc4cccc(Cl)c4)nn23)n1.C[C@@H](NC(=O)c1nc(C#CC2(O)CCCC2)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.C[C@@H](NC(=O)c1nc(C#CCCO)cnc1N)c1nnc2ccc(Nc3cccc(Cl)c3)nn12.C[C@@H](NC(=O)c1nc(C#CCO)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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide?

The InChIKey is BDACKIAFWDIZBH-HHXVLNMQSA-N. The full InChI is InChI=1S/C25H27ClN10O.C25H24ClN9O2.C23H22ClN9O2.C22H20ClN9O2.C21H18ClN9O2/c1-4-35(5-2)13-7-10-19-15-28-23(27)22(31-19)25(37)29-16(3)24-33-32-21-12-11-20(34-36(21)24)30-18-9-6-8-17(26)14-18;1-15(23-33-32-20-8-7-19(34-35(20)23)30-17-6-4-5-16(26)13-17)29-24(36)21-22(27)28-14-18(31-21)9-12-25(37)10-2-3-11-25;1-3-17(34)8-7-16-12-26-21(25)20(29-16)23(35)27-13(2)22-31-30-19-10-9-18(32-33(19)22)28-15-6-4-5-14(24)11-15;1-13(26-22(34)19-20(24)25-12-16(28-19)6-2-3-10-33)21-30-29-18-9-8-17(31-32(18)21)27-15-7-4-5-14(23)11-15;1-12(25-21(33)18-19(23)24-11-15(27-18)6-3-9-32)20-29-28-17-8-7-16(30-31(17)20)26-14-5-2-4-13(22)10-14/h6,8-9,11-12,14-16H,4-5,13H2,1-3H3,(H2,27,28)(H,29,37)(H,30,34);4-8,13-15,37H,2-3,10-11H2,1H3,(H2,27,28)(H,29,36)(H,30,34);4-6,9-13,17,34H,3H2,1-2H3,(H2,25,26)(H,27,35)(H,28,32);4-5,7-9,11-13,33H,3,10H2,1H3,(H2,24,25)(H,26,34)(H,27,31);2,4-5,7-8,10-12,32H,9H2,1H3,(H2,23,24)(H,25,33)(H,26,30)/t16-;15-;13-,17?;13-;12-/m11111/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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide?

3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide has a molecular weight of 2470.74 g/mol, XLogP of 12.47, 30 rotatable bonds, 19 hydrogen bond donors, and 50 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-[3-(diethylamino)prop-1-ynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(4-hydroxybut-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxypent-1-ynyl)pyrazine-2-carboxamide;3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3-hydroxyprop-1-ynyl)pyrazine-2-carboxamide is sourced from PubChem (CID 157310814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).