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

C25H31FN8O2 — CID 59624572

IUPAC8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C25H31FN8O2/c1-33(2)23(35)11-15-3-5-17(6-4-15)30-22-13-19(29-16-7-8-16)24-28-14-20(34(24)32-22)25(36)31-18-9-10-27-21(26)12-18/h9-10,12-17,29H,3-8,11H2,1-2H3,(H,30,32)(H,27,31,36)
InChIKeySSJKHFRMHZEREF-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.54
Rot. Bonds8

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

8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624572) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624572
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C25H31FN8O2/c1-33(2)23(35)11-15-3-5-17(6-4-15)30-22-13-19(29-16-7-8-16)24-28-14-20(34(24)32-22)25(36)31-18-9-10-27-21(26)12-18/h9-10,12-17,29H,3-8,11H2,1-2H3,(H,30,32)(H,27,31,36)
InChIKeySSJKHFRMHZEREF-UHFFFAOYSA-N
XLogP3.54
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624572) is 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is CN(C)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1.
What is the InChIKey of 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is SSJKHFRMHZEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-33(2)23(35)11-15-3-5-17(6-4-15)30-22-13-19(29-16-7-8-16)24-28-14-20(34(24)32-22)25(36)31-18-9-10-27-21(26)12-18/h9-10,12-17,29H,3-8,11H2,1-2H3,(H,30,32)(H,27,31,36).
What are the key properties of 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-6-[[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]amino]-N-(2-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).