3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile

C23H22N8O — CID 68974412

IUPAC3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
SMILESCC#CCn1c(NCC(C)N)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21
InChIInChI=1S/C23H22N8O/c1-3-4-9-30-21-19(29-23(30)27-11-15(2)25)13-28-31(22(21)32)14-20-18(10-24)17-8-6-5-7-16(17)12-26-20/h5-8,12-13,15H,9,11,14,25H2,1-2H3,(H,27,29)
InChIKeyPQSHMGUQDSLGNU-UHFFFAOYSA-N
MW426.48 g/mol
LogP1.84
Rot. Bonds6

About 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile

3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile (PubChem CID 68974412) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
PubChem CID68974412
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
SMILESCC#CCn1c(NCC(C)N)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21
InChIInChI=1S/C23H22N8O/c1-3-4-9-30-21-19(29-23(30)27-11-15(2)25)13-28-31(22(21)32)14-20-18(10-24)17-8-6-5-7-16(17)12-26-20/h5-8,12-13,15H,9,11,14,25H2,1-2H3,(H,27,29)
InChIKeyPQSHMGUQDSLGNU-UHFFFAOYSA-N
XLogP1.84
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile?
The IUPAC name of 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile (CID 68974412) is 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile?
The canonical SMILES for 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile is CC#CCn1c(NCC(C)N)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21.
What is the InChIKey of 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile?
The InChIKey is PQSHMGUQDSLGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-3-4-9-30-21-19(29-23(30)27-11-15(2)25)13-28-31(22(21)32)14-20-18(10-24)17-8-6-5-7-16(17)12-26-20/h5-8,12-13,15H,9,11,14,25H2,1-2H3,(H,27,29).
What are the key properties of 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile?
3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile has a molecular weight of 426.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 68974412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).