6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide

C30H36FN9O2 — CID 59624890

IUPAC6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNC1CCC(Nc2cc(Nc3ccc(CCN4CCOCC4)cc3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C30H36FN9O2/c31-24-18-33-11-9-25(24)37-30(41)27-19-34-29-26(17-28(38-40(27)29)36-23-7-3-21(32)4-8-23)35-22-5-1-20(2-6-22)10-12-39-13-15-42-16-14-39/h1-2,5-6,9,11,17-19,21,23,35H,3-4,7-8,10,12-16,32H2,(H,36,38)(H,33,37,41)
InChIKeyOBYYGSFZTSUKED-UHFFFAOYSA-N
MW573.68 g/mol
LogP3.82
Rot. Bonds9

About 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624890) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624890
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Name6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESNC1CCC(Nc2cc(Nc3ccc(CCN4CCOCC4)cc3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
InChIInChI=1S/C30H36FN9O2/c31-24-18-33-11-9-25(24)37-30(41)27-19-34-29-26(17-28(38-40(27)29)36-23-7-3-21(32)4-8-23)35-22-5-1-20(2-6-22)10-12-39-13-15-42-16-14-39/h1-2,5-6,9,11,17-19,21,23,35H,3-4,7-8,10,12-16,32H2,(H,36,38)(H,33,37,41)
InChIKeyOBYYGSFZTSUKED-UHFFFAOYSA-N
XLogP3.82
TPSA134.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624890) is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide is NC1CCC(Nc2cc(Nc3ccc(CCN4CCOCC4)cc3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is OBYYGSFZTSUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O2/c31-24-18-33-11-9-25(24)37-30(41)27-19-34-29-26(17-28(38-40(27)29)36-23-7-3-21(32)4-8-23)35-22-5-1-20(2-6-22)10-12-39-13-15-42-16-14-39/h1-2,5-6,9,11,17-19,21,23,35H,3-4,7-8,10,12-16,32H2,(H,36,38)(H,33,37,41).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[4-(2-morpholin-4-ylethyl)anilino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).