N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)

C83H83N21O3 — CID 165096389

About N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)

N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide) (PubChem CID 165096389) has the molecular formula C83H83N21O3 and a molecular weight of 1422.72 g/mol. Its IUPAC name is N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide).

Molecular Properties

• Compound Name: N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)
• PubChem CID: 165096389
• Molecular Formula: C83H83N21O3
• Molecular Weight: 1422.72 g/mol
• Exact Mass: 1421.70
• IUPAC Name: N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C29H29N7O.2C27H27N7O/c1-34-11-13-35(14-12-34)20-23-7-8-25(16-27(23)22-5-6-22)33-29(37)24-15-21(17-30-18-24)4-9-26-19-31-28-3-2-10-32-36(26)28;2*1-20-14-24(7-6-22(20)19-33-12-10-32(2)11-13-33)31-27(35)23-15-21(16-28-17-23)5-8-25-18-29-26-4-3-9-30-34(25)26/h2-3,7-8,10,15-19,22H,5-6,11-14,20H2,1H3,(H,33,37);2*3-4,6-7,9,14-18H,10-13,19H2,1-2H3,(H,31,35)
• InChIKey: XOWRLOFLKLHMRY-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 235.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.72
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)?

The IUPAC name of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide) (CID 165096389) is N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide).

What is the SMILES notation for N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)?

The canonical SMILES for N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide) is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3cnc4cccnn34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)?

The InChIKey is XOWRLOFLKLHMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O.2C27H27N7O/c1-34-11-13-35(14-12-34)20-23-7-8-25(16-27(23)22-5-6-22)33-29(37)24-15-21(17-30-18-24)4-9-26-19-31-28-3-2-10-32-36(26)28;2*1-20-14-24(7-6-22(20)19-33-12-10-32(2)11-13-33)31-27(35)23-15-21(16-28-17-23)5-8-25-18-29-26-4-3-9-30-34(25)26/h2-3,7-8,10,15-19,22H,5-6,11-14,20H2,1H3,(H,33,37);2*3-4,6-7,9,14-18H,10-13,19H2,1-2H3,(H,31,35).

What are the key properties of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide)?

N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide) has a molecular weight of 1422.72 g/mol, XLogP of 9.07, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;bis(5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide) is sourced from PubChem (CID 165096389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).