5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide

C26H31ClN6O4S — CID 134155126

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC(CC)CO)c4)c(C)nc23)ccn1
InChIInChI=1S/C26H31ClN6O4S/c1-5-19-11-17(9-10-28-19)14-29-21-13-24(27)31-33-25(16(3)30-26(21)33)18-7-8-22(37-4)23(12-18)38(35,36)32-20(6-2)15-34/h7-13,20,29,32,34H,5-6,14-15H2,1-4H3
InChIKeyHRAJCKCCMIHWRO-UHFFFAOYSA-N
MW559.09 g/mol
LogP3.99
Rot. Bonds11

About 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide (PubChem CID 134155126) has the molecular formula C26H31ClN6O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
PubChem CID134155126
Molecular FormulaC26H31ClN6O4S
Molecular Weight559.09 g/mol
Exact Mass558.18
IUPAC Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC(CC)CO)c4)c(C)nc23)ccn1
InChIInChI=1S/C26H31ClN6O4S/c1-5-19-11-17(9-10-28-19)14-29-21-13-24(27)31-33-25(16(3)30-26(21)33)18-7-8-22(37-4)23(12-18)38(35,36)32-20(6-2)15-34/h7-13,20,29,32,34H,5-6,14-15H2,1-4H3
InChIKeyHRAJCKCCMIHWRO-UHFFFAOYSA-N
XLogP3.99
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide (CID 134155126) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC(CC)CO)c4)c(C)nc23)ccn1.
What is the InChIKey of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide?
The InChIKey is HRAJCKCCMIHWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S/c1-5-19-11-17(9-10-28-19)14-29-21-13-24(27)31-33-25(16(3)30-26(21)33)18-7-8-22(37-4)23(12-18)38(35,36)32-20(6-2)15-34/h7-13,20,29,32,34H,5-6,14-15H2,1-4H3.
What are the key properties of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide has a molecular weight of 559.09 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(1-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 134155126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).