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

C24H27ClN6O3S — CID 134141276

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N(C)C)c4)c(C)nc23)ccn1
InChIInChI=1S/C24H27ClN6O3S/c1-6-18-11-16(9-10-26-18)14-27-19-13-22(25)29-31-23(15(2)28-24(19)31)17-7-8-20(34-5)21(12-17)35(32,33)30(3)4/h7-13,27H,6,14H2,1-5H3
InChIKeyVRNLXTLBUOXOLT-UHFFFAOYSA-N
MW515.04 g/mol
LogP4.19
Rot. Bonds8

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

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 134141276) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID134141276
Molecular FormulaC24H27ClN6O3S
Molecular Weight515.04 g/mol
Exact Mass514.16
IUPAC Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N(C)C)c4)c(C)nc23)ccn1
InChIInChI=1S/C24H27ClN6O3S/c1-6-18-11-16(9-10-26-18)14-27-19-13-22(25)29-31-23(15(2)28-24(19)31)17-7-8-20(34-5)21(12-17)35(32,33)30(3)4/h7-13,27H,6,14H2,1-5H3
InChIKeyVRNLXTLBUOXOLT-UHFFFAOYSA-N
XLogP4.19
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 54.19
H-Bond Donors ≤ 51
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]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide (CID 134141276) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N(C)C)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]-2-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is VRNLXTLBUOXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-6-18-11-16(9-10-26-18)14-27-19-13-22(25)29-31-23(15(2)28-24(19)31)17-7-8-20(34-5)21(12-17)35(32,33)30(3)4/h7-13,27H,6,14H2,1-5H3.
What are the key properties of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 515.04 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 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]-2-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 134141276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).