1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine

C23H32N6 — CID 171575321

IUPAC1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
SMILESCCCCc1nc2c(N)nnc(/C=C/C(C)C)c2n1Cc1ccc(CCN)cc1
InChIInChI=1S/C23H32N6/c1-4-5-6-20-26-21-22(19(12-7-16(2)3)27-28-23(21)25)29(20)15-18-10-8-17(9-11-18)13-14-24/h7-12,16H,4-6,13-15,24H2,1-3H3,(H2,25,28)/b12-7+
InChIKeyOWYZCIHRAUFZQO-KPKJPENVSA-N
MW392.55 g/mol
LogP3.97
Rot. Bonds9

About 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine

1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine (PubChem CID 171575321) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
PubChem CID171575321
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
SMILESCCCCc1nc2c(N)nnc(/C=C/C(C)C)c2n1Cc1ccc(CCN)cc1
InChIInChI=1S/C23H32N6/c1-4-5-6-20-26-21-22(19(12-7-16(2)3)27-28-23(21)25)29(20)15-18-10-8-17(9-11-18)13-14-24/h7-12,16H,4-6,13-15,24H2,1-3H3,(H2,25,28)/b12-7+
InChIKeyOWYZCIHRAUFZQO-KPKJPENVSA-N
XLogP3.97
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(aminomethyl)cyclohexyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
CID 164855795
2-butyl-1-[(4-methoxyphenyl)methyl]-7-(3-methylbutyl)imidazo[4,5-d]pyridazin-4-amine
CID 164855591
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-butyl-1-[(4-methoxyphenyl)methyl]-7-prop-1-en-2-ylimidazo[4,5-d]pyridazin-4-amine
CID 164855663
2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
CID 164855822
N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 164855828
3-[[5-(aminomethyl)-2-pyridinyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855777
2-butyl-4-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]imidazo[4,5-d]pyridazine-4,7-diamine
CID 164855590
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
2-butyl-3-[[4-[[2-(2-methoxyethoxy)ethylamino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855933
4-[(2-butylbenzimidazol-1-yl)methyl]aniline
CID 54524981
2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 90146175

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine?
The IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine (CID 171575321) is 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine.
What is the SMILES notation for 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine?
The canonical SMILES for 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine is CCCCc1nc2c(N)nnc(/C=C/C(C)C)c2n1Cc1ccc(CCN)cc1.
What is the InChIKey of 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine?
The InChIKey is OWYZCIHRAUFZQO-KPKJPENVSA-N. The full InChI is InChI=1S/C23H32N6/c1-4-5-6-20-26-21-22(19(12-7-16(2)3)27-28-23(21)25)29(20)15-18-10-8-17(9-11-18)13-14-24/h7-12,16H,4-6,13-15,24H2,1-3H3,(H2,25,28)/b12-7+.
What are the key properties of 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine?
1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine has a molecular weight of 392.55 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine is sourced from PubChem (CID 171575321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).