6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine

C25H24ClN7O3S — CID 134146987

IUPAC6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)n5cccn5)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H24ClN7O3S/c1-4-19-12-17(8-10-27-19)15-28-20-14-23(26)31-33-24(16(2)30-25(20)33)18-6-7-21(36-3)22(13-18)37(34,35)32-11-5-9-29-32/h5-14,28H,4,15H2,1-3H3
InChIKeyLHVUCJFYZUOADA-UHFFFAOYSA-N
MW538.03 g/mol
LogP4.37
Rot. Bonds8

About 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine

6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 134146987) has the molecular formula C25H24ClN7O3S and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
PubChem CID134146987
Molecular FormulaC25H24ClN7O3S
Molecular Weight538.03 g/mol
Exact Mass537.13
IUPAC Name6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)n5cccn5)c4)c(C)nc23)ccn1
InChIInChI=1S/C25H24ClN7O3S/c1-4-19-12-17(8-10-27-19)15-28-20-14-23(26)31-33-24(16(2)30-25(20)33)18-6-7-21(36-3)22(13-18)37(34,35)32-11-5-9-29-32/h5-14,28H,4,15H2,1-3H3
InChIKeyLHVUCJFYZUOADA-UHFFFAOYSA-N
XLogP4.37
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine (CID 134146987) is 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)n5cccn5)c4)c(C)nc23)ccn1.
What is the InChIKey of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is LHVUCJFYZUOADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O3S/c1-4-19-12-17(8-10-27-19)15-28-20-14-23(26)31-33-24(16(2)30-25(20)33)18-6-7-21(36-3)22(13-18)37(34,35)32-11-5-9-29-32/h5-14,28H,4,15H2,1-3H3.
What are the key properties of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine has a molecular weight of 538.03 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-pyrazol-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 134146987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).