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

C25H27ClN6O3S — CID 134133351

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC5CC5)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H27ClN6O3S/c1-4-18-11-16(9-10-27-18)14-28-20-13-23(26)30-32-24(15(2)29-25(20)32)17-5-8-21(35-3)22(12-17)36(33,34)31-19-6-7-19/h5,8-13,19,28,31H,4,6-7,14H2,1-3H3
InChIKeyLYAFGTQDNCDDFD-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.38
Rot. Bonds9

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

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide (PubChem CID 134133351) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide
PubChem CID134133351
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC5CC5)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H27ClN6O3S/c1-4-18-11-16(9-10-27-18)14-28-20-13-23(26)30-32-24(15(2)29-25(20)32)17-5-8-21(35-3)22(12-17)36(33,34)31-19-6-7-19/h5,8-13,19,28,31H,4,6-7,14H2,1-3H3
InChIKeyLYAFGTQDNCDDFD-UHFFFAOYSA-N
XLogP4.38
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-cyclopropyl-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide (CID 134133351) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-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-cyclopropyl-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NC5CC5)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-cyclopropyl-2-methoxybenzenesulfonamide?
The InChIKey is LYAFGTQDNCDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-4-18-11-16(9-10-27-18)14-28-20-13-23(26)30-32-24(15(2)29-25(20)32)17-5-8-21(35-3)22(12-17)36(33,34)31-19-6-7-19/h5,8-13,19,28,31H,4,6-7,14H2,1-3H3.
What are the key properties of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methoxybenzenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-cyclopropyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 134133351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).