2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine

C21H28N6O — CID 164855822

IUPAC2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
SMILESCCCCc1nc2c(N)nnc(N3CCCC3)c2n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H28N6O/c1-3-4-7-17-23-18-19(21(25-24-20(18)22)26-12-5-6-13-26)27(17)14-15-8-10-16(28-2)11-9-15/h8-11H,3-7,12-14H2,1-2H3,(H2,22,24)
InChIKeyWVVPZLLWZIIUKV-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.41
Rot. Bonds7

About 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine

2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine (PubChem CID 164855822) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
PubChem CID164855822
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine
SMILESCCCCc1nc2c(N)nnc(N3CCCC3)c2n1Cc1ccc(OC)cc1
InChIInChI=1S/C21H28N6O/c1-3-4-7-17-23-18-19(21(25-24-20(18)22)26-12-5-6-13-26)27(17)14-15-8-10-16(28-2)11-9-15/h8-11H,3-7,12-14H2,1-2H3,(H2,22,24)
InChIKeyWVVPZLLWZIIUKV-UHFFFAOYSA-N
XLogP3.41
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-butyl-1-[(4-methoxyphenyl)methyl]-7-prop-1-en-2-ylimidazo[4,5-d]pyridazin-4-amine
CID 164855663
2-butyl-1-[(4-methoxyphenyl)methyl]-7-(3-methylbutyl)imidazo[4,5-d]pyridazin-4-amine
CID 164855591
2-butyl-4-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]imidazo[4,5-d]pyridazine-4,7-diamine
CID 164855590
1-[[4-(2-aminoethyl)phenyl]methyl]-2-butyl-7-[(E)-3-methylbut-1-enyl]imidazo[4,5-d]pyridazin-4-amine
CID 171575321
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
N-[[4-[(7-amino-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 164855828
methyl 4-amino-2-butyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 164869569
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
2-butyl-3-[(4-methoxyphenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-amine
CID 3212346
2-butyl-3-[[4-[[2-(2-methoxyethoxy)ethylamino]methyl]phenyl]methyl]-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855933
3-[[5-(aminomethyl)-2-pyridinyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855777
methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289691

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine?
The IUPAC name of 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine (CID 164855822) is 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine.
What is the SMILES notation for 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine?
The canonical SMILES for 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine is CCCCc1nc2c(N)nnc(N3CCCC3)c2n1Cc1ccc(OC)cc1.
What is the InChIKey of 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine?
The InChIKey is WVVPZLLWZIIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-4-7-17-23-18-19(21(25-24-20(18)22)26-12-5-6-13-26)27(17)14-15-8-10-16(28-2)11-9-15/h8-11H,3-7,12-14H2,1-2H3,(H2,22,24).
What are the key properties of 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine?
2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine has a molecular weight of 380.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(4-methoxyphenyl)methyl]-4-pyrrolidin-1-ylimidazo[4,5-d]pyridazin-7-amine is sourced from PubChem (CID 164855822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).