2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine

C23H32N6O3S — CID 164855834

IUPAC2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1cccc(CNC2CS(=O)(=O)C2)c1
InChIInChI=1S/C23H32N6O3S/c1-4-5-9-19-26-20-21(23(32-15(2)3)28-27-22(20)24)29(19)12-17-8-6-7-16(10-17)11-25-18-13-33(30,31)14-18/h6-8,10,15,18,25H,4-5,9,11-14H2,1-3H3,(H2,24,27)
InChIKeyHAYQFJALECUHJN-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.47
Rot. Bonds10

About 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine

2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine (PubChem CID 164855834) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
PubChem CID164855834
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
SMILESCCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1cccc(CNC2CS(=O)(=O)C2)c1
InChIInChI=1S/C23H32N6O3S/c1-4-5-9-19-26-20-21(23(32-15(2)3)28-27-22(20)24)29(19)12-17-8-6-7-16(10-17)11-25-18-13-33(30,31)14-18/h6-8,10,15,18,25H,4-5,9,11-14H2,1-3H3,(H2,24,27)
InChIKeyHAYQFJALECUHJN-UHFFFAOYSA-N
XLogP2.47
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine with MolForge

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Related Compounds

3-[[5-(aminomethyl)-2-pyridinyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855777
2-butyl-3-[[4-[[2-(2-methoxyethoxy)ethylamino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855933
3-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855642
3-[[(1S,3S)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 170781412
3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde
CID 164855546
2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
CID 164855822
1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
CID 171575321
2-butyl-1-[(3-phenoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 164926465
[4-(tert-butylamino)phenyl]methyl N-[[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 138645232
7-N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-2-butylimidazo[4,5-c]quinoline-4,7-diamine;ethane
CID 169185513
2-butyl-4-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]imidazo[4,5-d]pyridazine-4,7-diamine
CID 164855590
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine?
The IUPAC name of 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine (CID 164855834) is 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine is CCCCc1nc2c(N)nnc(OC(C)C)c2n1Cc1cccc(CNC2CS(=O)(=O)C2)c1.
What is the InChIKey of 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine?
The InChIKey is HAYQFJALECUHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-4-5-9-19-26-20-21(23(32-15(2)3)28-27-22(20)24)29(19)12-17-8-6-7-16(10-17)11-25-18-13-33(30,31)14-18/h6-8,10,15,18,25H,4-5,9,11-14H2,1-3H3,(H2,24,27).
What are the key properties of 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine?
2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine has a molecular weight of 472.62 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[3-[[(1,1-dioxothietan-3-yl)amino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 164855834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).