8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C23H28FN9O2 — CID 70827879

About 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 70827879) has the molecular formula C23H28FN9O2 and a molecular weight of 481.54 g/mol. Its IUPAC name is 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 70827879
• Molecular Formula: C23H28FN9O2
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.23
• IUPAC Name: 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C23H28FN9O2/c1-25-23(35)30-15-6-4-14(5-7-15)29-20-10-18(28-13-2-3-13)21-27-12-19(33(21)32-20)22(34)31-17-8-9-26-11-16(17)24/h8-15,28H,2-7H2,1H3,(H,29,32)(H2,25,30,35)(H,26,31,34)
• InChIKey: BJJOESNJMLFMAB-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 137.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 70827879) is 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

What is the InChIKey of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is BJJOESNJMLFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN9O2/c1-25-23(35)30-15-6-4-14(5-7-15)29-20-10-18(28-13-2-3-13)21-27-12-19(33(21)32-20)22(34)31-17-8-9-26-11-16(17)24/h8-15,28H,2-7H2,1H3,(H,29,32)(H2,25,30,35)(H,26,31,34).

What are the key properties of 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylamino)-N-(3-fluoro-4-pyridinyl)-6-[[4-(methylcarbamoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 70827879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).