2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C23H27N7O — CID 68973857

IUPAC2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC=CCn1c(N(C)CCN)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C23H27N7O/c1-4-5-11-29-21-19(27-23(29)28(3)12-10-24)14-25-30(22(21)31)15-20-18-9-7-6-8-17(18)13-16(2)26-20/h4-9,13-14H,10-12,15,24H2,1-3H3
InChIKeyHTCOYLBBIVNZFA-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.47
Rot. Bonds7

About 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 68973857) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID68973857
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC=CCn1c(N(C)CCN)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C23H27N7O/c1-4-5-11-29-21-19(27-23(29)28(3)12-10-24)14-25-30(22(21)31)15-20-18-9-7-6-8-17(18)13-16(2)26-20/h4-9,13-14H,10-12,15,24H2,1-3H3
InChIKeyHTCOYLBBIVNZFA-UHFFFAOYSA-N
XLogP2.47
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 58804595
3-ethyl-2-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 71026405
8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione
CID 71033660
3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
CID 68974708
3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
CID 68974412
3-methyl-1-prop-1-enylisoquinoline
CID 131885557
2-[2-aminopropyl(methyl)amino]-3-(2-ethyl-3-methylbut-2-enyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-c]pyridin-4-one
CID 71026402
2-methyl-1-(3-methylisoquinolin-1-yl)propan-2-amine
CID 82577228
2-[[4-(aminomethyl)-2-methylphenyl]methyl]phthalazin-1-one
CID 114479051
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67560532
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
3-methyl-4-[methyl-[[4-[(3-methylisoquinolin-1-yl)methyl]phenyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 21345827

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 68973857) is 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC=CCn1c(N(C)CCN)nc2cnn(Cc3nc(C)cc4ccccc34)c(=O)c21.
What is the InChIKey of 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is HTCOYLBBIVNZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-4-5-11-29-21-19(27-23(29)28(3)12-10-24)14-25-30(22(21)31)15-20-18-9-7-6-8-17(18)13-16(2)26-20/h4-9,13-14H,10-12,15,24H2,1-3H3.
What are the key properties of 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 417.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(methyl)amino]-3-but-2-enyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 68973857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).