6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H31FN8O4S — CID 59624322

IUPAC6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)S(C)(=O)=O)cc1
InChIInChI=1S/C27H31FN8O4S/c1-40-20-9-3-17(4-10-20)16-35(41(2,38)39)23-13-25(32-19-7-5-18(29)6-8-19)34-36-24(15-31-26(23)36)27(37)33-22-11-12-30-14-21(22)28/h3-4,9-15,18-19H,5-8,16,29H2,1-2H3,(H,32,34)(H,30,33,37)
InChIKeyDJLSRIOWVPSGPK-UHFFFAOYSA-N
MW582.66 g/mol
LogP3.17
Rot. Bonds9

About 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624322) has the molecular formula C27H31FN8O4S and a molecular weight of 582.66 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624322
Molecular FormulaC27H31FN8O4S
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC Name6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)S(C)(=O)=O)cc1
InChIInChI=1S/C27H31FN8O4S/c1-40-20-9-3-17(4-10-20)16-35(41(2,38)39)23-13-25(32-19-7-5-18(29)6-8-19)34-36-24(15-31-26(23)36)27(37)33-22-11-12-30-14-21(22)28/h3-4,9-15,18-19H,5-8,16,29H2,1-2H3,(H,32,34)(H,30,33,37)
InChIKeyDJLSRIOWVPSGPK-UHFFFAOYSA-N
XLogP3.17
TPSA156.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624322) is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2cc(NC3CCC(N)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)S(C)(=O)=O)cc1.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is DJLSRIOWVPSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O4S/c1-40-20-9-3-17(4-10-20)16-35(41(2,38)39)23-13-25(32-19-7-5-18(29)6-8-19)34-36-24(15-31-26(23)36)27(37)33-22-11-12-30-14-21(22)28/h3-4,9-15,18-19H,5-8,16,29H2,1-2H3,(H,32,34)(H,30,33,37).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[(4-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 582.66 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 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-methoxyphenyl)methyl-methylsulfonylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).