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

C26H29ClN6O4S — CID 134137055

IUPAC6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)c(C)nc23)ccn1
InChIInChI=1S/C26H29ClN6O4S/c1-4-20-13-18(7-8-28-20)16-29-21-15-24(27)31-33-25(17(2)30-26(21)33)19-5-6-22(36-3)23(14-19)38(34,35)32-9-11-37-12-10-32/h5-8,13-15,29H,4,9-12,16H2,1-3H3
InChIKeyUSRPZPRIGKRVPF-UHFFFAOYSA-N
MW557.08 g/mol
LogP3.96
Rot. Bonds8

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

6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine (PubChem CID 134137055) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
PubChem CID134137055
Molecular FormulaC26H29ClN6O4S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC Name6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)c(C)nc23)ccn1
InChIInChI=1S/C26H29ClN6O4S/c1-4-20-13-18(7-8-28-20)16-29-21-15-24(27)31-33-25(17(2)30-26(21)33)19-5-6-22(36-3)23(14-19)38(34,35)32-9-11-37-12-10-32/h5-8,13-15,29H,4,9-12,16H2,1-3H3
InChIKeyUSRPZPRIGKRVPF-UHFFFAOYSA-N
XLogP3.96
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine (CID 134137055) is 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-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-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)N5CCOCC5)c4)c(C)nc23)ccn1.
What is the InChIKey of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
The InChIKey is USRPZPRIGKRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c1-4-20-13-18(7-8-28-20)16-29-21-15-24(27)31-33-25(17(2)30-26(21)33)19-5-6-22(36-3)23(14-19)38(34,35)32-9-11-37-12-10-32/h5-8,13-15,29H,4,9-12,16H2,1-3H3.
What are the key properties of 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine?
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine has a molecular weight of 557.08 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 134137055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).