acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H29N7O — CID 176993311

IUPACacetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#C.C/N=C/C=C\CCNC(=O)c1cnc2ccc(N3CCCN(C)CC3)nn12
InChIInChI=1S/C19H27N7O.C2H2/c1-20-9-4-3-5-10-21-19(27)16-15-22-17-7-8-18(23-26(16)17)25-12-6-11-24(2)13-14-25;1-2/h3-4,7-9,15H,5-6,10-14H2,1-2H3,(H,21,27);1-2H/b4-3-,20-9+;
InChIKeySUQBTALRONKQMD-DCINBGGISA-N
MW395.51 g/mol
LogP1.50
Rot. Bonds6

About acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide

acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176993311) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Nameacetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID176993311
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Nameacetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESC#C.C/N=C/C=C\CCNC(=O)c1cnc2ccc(N3CCCN(C)CC3)nn12
InChIInChI=1S/C19H27N7O.C2H2/c1-20-9-4-3-5-10-21-19(27)16-15-22-17-7-8-18(23-26(16)17)25-12-6-11-24(2)13-14-25;1-2/h3-4,7-9,15H,5-6,10-14H2,1-2H3,(H,21,27);1-2H/b4-3-,20-9+;
InChIKeySUQBTALRONKQMD-DCINBGGISA-N
XLogP1.50
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 146415960
N-[6-(azetidin-1-yl)-2-pyridinyl]-6-(2-chlorophenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 71525583
6-(1,3-dihydroisoindol-2-yl)-N-phenylimidazo[1,2-b]pyridazine-3-carboxamide
CID 66940711
6-(3,3-dimethylazetidin-1-yl)-N-pyridin-2-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 135201828
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
2-[[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]amino]ethyl nitrate;dihydrochloride
CID 67835919
N-ethyl-6-[(3S)-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
CID 144738717
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56940863
3-(1,3-dimethylindazol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)imidazo[1,2-b]pyridazine
CID 59519539
6-(3-fluoropiperidin-1-yl)-N-(5-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 123772945
N-methyl-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-amine
CID 146669273
6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 42518469

Frequently Asked Questions

What is the IUPAC name of acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 176993311) is acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide is C#C.C/N=C/C=C\CCNC(=O)c1cnc2ccc(N3CCCN(C)CC3)nn12.
What is the InChIKey of acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is SUQBTALRONKQMD-DCINBGGISA-N. The full InChI is InChI=1S/C19H27N7O.C2H2/c1-20-9-4-3-5-10-21-19(27)16-15-22-17-7-8-18(23-26(16)17)25-12-6-11-24(2)13-14-25;1-2/h3-4,7-9,15H,5-6,10-14H2,1-2H3,(H,21,27);1-2H/b4-3-,20-9+;.
What are the key properties of acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide?
acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(4-methyl-1,4-diazepan-1-yl)-N-[(Z)-5-methyliminopent-3-enyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176993311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).