4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

C53H52N14O3 — CID 160760491

About 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 160760491) has the molecular formula C53H52N14O3 and a molecular weight of 933.09 g/mol. Its IUPAC name is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
• PubChem CID: 160760491
• Molecular Formula: C53H52N14O3
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.43
• IUPAC Name: 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
• SMILES: CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1
• InChI: InChI=1S/C30H30N8O.C23H22N6O2/c1-21-4-3-18-37(21)28-6-2-5-27(35-28)34-26-20-25(36-38-19-17-32-29(26)38)23-7-9-24(10-8-23)30(39)33-16-13-22-11-14-31-15-12-22;1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-12,14-15,17,19-21H,3-4,13,16,18H2,1H3,(H,33,39)(H,34,35);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
• InChIKey: RXZQQAAMMTVQJY-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 195.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?

The IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (CID 160760491) is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?

The canonical SMILES for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.

What is the InChIKey of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?

The InChIKey is RXZQQAAMMTVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O.C23H22N6O2/c1-21-4-3-18-37(21)28-6-2-5-27(35-28)34-26-20-25(36-38-19-17-32-29(26)38)23-7-9-24(10-8-23)30(39)33-16-13-22-11-14-31-15-12-22;1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-12,14-15,17,19-21H,3-4,13,16,18H2,1H3,(H,33,39)(H,34,35);2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31).

What are the key properties of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?

4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 933.09 g/mol, XLogP of 9.11, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 160760491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).