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

C25H27ClN6O3S — CID 134149528

IUPAC5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OC
InChIInChI=1S/C25H27ClN6O3S/c1-5-10-29-36(33,34)22-13-18(7-8-21(22)35-4)24-16(3)30-25-20(14-23(26)31-32(24)25)28-15-17-9-11-27-19(6-2)12-17/h5,7-9,11-14,28-29H,1,6,10,15H2,2-4H3
InChIKeyVINUPDMMKGTUQX-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.40
Rot. Bonds10

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

5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide (PubChem CID 134149528) 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]-2-methoxy-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide
PubChem CID134149528
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]-2-methoxy-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OC
InChIInChI=1S/C25H27ClN6O3S/c1-5-10-29-36(33,34)22-13-18(7-8-21(22)35-4)24-16(3)30-25-20(14-23(26)31-32(24)25)28-15-17-9-11-27-19(6-2)12-17/h5,7-9,11-14,28-29H,1,6,10,15H2,2-4H3
InChIKeyVINUPDMMKGTUQX-UHFFFAOYSA-N
XLogP4.40
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide 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]-2-methoxy-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide (CID 134149528) is 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide.
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-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(-c2c(C)nc3c(NCc4ccnc(CC)c4)cc(Cl)nn23)ccc1OC.
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-prop-2-enylbenzenesulfonamide?
The InChIKey is VINUPDMMKGTUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-5-10-29-36(33,34)22-13-18(7-8-21(22)35-4)24-16(3)30-25-20(14-23(26)31-32(24)25)28-15-17-9-11-27-19(6-2)12-17/h5,7-9,11-14,28-29H,1,6,10,15H2,2-4H3.
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-prop-2-enylbenzenesulfonamide?
5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxy-N-prop-2-enylbenzenesulfonamide has a molecular weight of 527.05 g/mol, XLogP of 4.40, 10 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]-2-methoxy-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 134149528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).