4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one

C25H35N7OS — CID 71178140

IUPAC4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one
SMILESCCSc1nc2cccnc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2ccnnc2)CC1
InChIInChI=1S/C25H35N7OS/c1-4-30(18-20-8-13-27-28-17-20)14-9-19(3)24(33)31-15-10-21(11-16-31)32-23-22(7-6-12-26-23)29-25(32)34-5-2/h6-8,12-13,17,19,21H,4-5,9-11,14-16,18H2,1-3H3
InChIKeySELCAKPSOHDLGP-UHFFFAOYSA-N
MW481.67 g/mol
LogP4.05
Rot. Bonds10

About 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one

4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 71178140) has the molecular formula C25H35N7OS and a molecular weight of 481.67 g/mol. Its IUPAC name is 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one
PubChem CID71178140
Molecular FormulaC25H35N7OS
Molecular Weight481.67 g/mol
Exact Mass481.26
IUPAC Name4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one
SMILESCCSc1nc2cccnc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2ccnnc2)CC1
InChIInChI=1S/C25H35N7OS/c1-4-30(18-20-8-13-27-28-17-20)14-9-19(3)24(33)31-15-10-21(11-16-31)32-23-22(7-6-12-26-23)29-25(32)34-5-2/h6-8,12-13,17,19,21H,4-5,9-11,14-16,18H2,1-3H3
InChIKeySELCAKPSOHDLGP-UHFFFAOYSA-N
XLogP4.05
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

4-[(2-aminopyrimidin-5-yl)methyl-ethylamino]-1-[4-[2-ethylsulfanyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-2-methylbutan-1-one
CID 143495507
2-ethyl-1-[3-(2-methylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]butan-1-one
CID 53186816
2-(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 3214157
cyclobutyl-[4-(2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 42431837
2-(3-fluorophenyl)-1-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 95108186
[4-[2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89245233
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 10288925
N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-4-ethylsulfanyl-N-(2-methylpropyl)benzamide
CID 18734099
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050175
1-[3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 53186771
[(4S)-2,2-dimethyloxan-4-yl]-[4-(2-propylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 42483716
ethyl 4-(2-methoxyimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 21050440

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one (CID 71178140) is 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one is CCSc1nc2cccnc2n1C1CCN(C(=O)C(C)CCN(CC)Cc2ccnnc2)CC1.
What is the InChIKey of 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is SELCAKPSOHDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7OS/c1-4-30(18-20-8-13-27-28-17-20)14-9-19(3)24(33)31-15-10-21(11-16-31)32-23-22(7-6-12-26-23)29-25(32)34-5-2/h6-8,12-13,17,19,21H,4-5,9-11,14-16,18H2,1-3H3.
What are the key properties of 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one?
4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 481.67 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(pyridazin-4-ylmethyl)amino]-1-[4-(2-ethylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 71178140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).