N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide

C21H24N10O — CID 143973927

IUPACN-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1NCCOC
InChIInChI=1S/C21H24N10O/c1-32-7-6-25-17-5-4-15(8-19(17)30(12-23)13-24)28-20-9-18(27-14-2-3-14)21-26-11-16(10-22)31(21)29-20/h4-5,8-9,11-14,23-25,27H,2-3,6-7H2,1H3,(H,28,29)/b23-12+,24-13+
InChIKeyVXGLORRDCCMVHO-MPDMMBQKSA-N
MW432.49 g/mol
LogP3.00
Rot. Bonds11

About N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide

N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide (PubChem CID 143973927) has the molecular formula C21H24N10O and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide
PubChem CID143973927
Molecular FormulaC21H24N10O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC NameN-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1NCCOC
InChIInChI=1S/C21H24N10O/c1-32-7-6-25-17-5-4-15(8-19(17)30(12-23)13-24)28-20-9-18(27-14-2-3-14)21-26-11-16(10-22)31(21)29-20/h4-5,8-9,11-14,23-25,27H,2-3,6-7H2,1H3,(H,28,29)/b23-12+,24-13+
InChIKeyVXGLORRDCCMVHO-MPDMMBQKSA-N
XLogP3.00
TPSA150.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide with MolForge

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Related Compounds

N-[2-(4-aminopiperidin-1-yl)-5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]-N-methanimidoylmethanimidamide
CID 143973978
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
6-(5-cyano-2-methoxyanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313726
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019
8-(cyclopropylamino)-6-[4-(4-methylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313716

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide?
The IUPAC name of N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide (CID 143973927) is N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide.
What is the SMILES notation for N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide?
The canonical SMILES for N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide is [H]/N=C/N(/C=N/[H])c1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)ccc1NCCOC.
What is the InChIKey of N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide?
The InChIKey is VXGLORRDCCMVHO-MPDMMBQKSA-N. The full InChI is InChI=1S/C21H24N10O/c1-32-7-6-25-17-5-4-15(8-19(17)30(12-23)13-24)28-20-9-18(27-14-2-3-14)21-26-11-16(10-22)31(21)29-20/h4-5,8-9,11-14,23-25,27H,2-3,6-7H2,1H3,(H,28,29)/b23-12+,24-13+.
What are the key properties of N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide?
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide has a molecular weight of 432.49 g/mol, XLogP of 3.00, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-(2-methoxyethylamino)phenyl]-N-methanimidoylmethanimidamide is sourced from PubChem (CID 143973927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).