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

C24H27ClN6O4S — CID 134151667

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)c4)c(C)nc23)ccn1
InChIInChI=1S/C24H27ClN6O4S/c1-4-18-11-16(7-8-26-18)14-27-19-13-22(25)30-31-23(15(2)29-24(19)31)17-5-6-20(35-3)21(12-17)36(33,34)28-9-10-32/h5-8,11-13,27-28,32H,4,9-10,14H2,1-3H3
InChIKeyIUFHKDJSTXKARD-UHFFFAOYSA-N
MW531.04 g/mol
LogP3.21
Rot. Bonds10

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

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide (PubChem CID 134151667) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
PubChem CID134151667
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)c4)c(C)nc23)ccn1
InChIInChI=1S/C24H27ClN6O4S/c1-4-18-11-16(7-8-26-18)14-27-19-13-22(25)30-31-23(15(2)29-24(19)31)17-5-6-20(35-3)21(12-17)36(33,34)28-9-10-32/h5-8,11-13,27-28,32H,4,9-10,14H2,1-3H3
InChIKeyIUFHKDJSTXKARD-UHFFFAOYSA-N
XLogP3.21
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(2-hydroxyethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide (CID 134151667) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCCO)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-(2-hydroxyethyl)-2-methoxybenzenesulfonamide?
The InChIKey is IUFHKDJSTXKARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-4-18-11-16(7-8-26-18)14-27-19-13-22(25)30-31-23(15(2)29-24(19)31)17-5-6-20(35-3)21(12-17)36(33,34)28-9-10-32/h5-8,11-13,27-28,32H,4,9-10,14H2,1-3H3.
What are the key properties of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-(2-hydroxyethyl)-2-methoxybenzenesulfonamide has a molecular weight of 531.04 g/mol, XLogP of 3.21, 10 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-(2-hydroxyethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 134151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).