6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

C29H34N8O — CID 143846675

About 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 143846675) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 143846675
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC1CCC(Nc2cc(Nc3ccc(N4CCCC4)cc3)c3ncc(C(=O)Nc4ccncc4)n3n2)CC1
• InChI: InChI=1S/C29H34N8O/c1-20-4-6-22(7-5-20)33-27-18-25(32-21-8-10-24(11-9-21)36-16-2-3-17-36)28-31-19-26(37(28)35-27)29(38)34-23-12-14-30-15-13-23/h8-15,18-20,22,32H,2-7,16-17H2,1H3,(H,33,35)(H,30,34,38)
• InChIKey: VBCSTGGAICWCEE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 143846675) is 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is CC1CCC(Nc2cc(Nc3ccc(N4CCCC4)cc3)c3ncc(C(=O)Nc4ccncc4)n3n2)CC1.

What is the InChIKey of 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is VBCSTGGAICWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O/c1-20-4-6-22(7-5-20)33-27-18-25(32-21-8-10-24(11-9-21)36-16-2-3-17-36)28-31-19-26(37(28)35-27)29(38)34-23-12-14-30-15-13-23/h8-15,18-20,22,32H,2-7,16-17H2,1H3,(H,33,35)(H,30,34,38).

What are the key properties of 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 510.65 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylcyclohexyl)amino]-N-pyridin-4-yl-8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 143846675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).