[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide

C18H16N8O — CID 59314034

IUPAC[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
SMILESCOc1cc(NC#N)cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C18H16N8O/c1-27-15-5-12(22-10-20)4-13(6-15)24-17-7-16(23-11-2-3-11)18-21-9-14(8-19)26(18)25-17/h4-7,9,11,22-23H,2-3H2,1H3,(H,24,25)
InChIKeyKVWOUBDICLQECB-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.82
Rot. Bonds6

About [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide

[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide (PubChem CID 59314034) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide.

Molecular Properties

Compound Name[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
PubChem CID59314034
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
SMILESCOc1cc(NC#N)cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C18H16N8O/c1-27-15-5-12(22-10-20)4-13(6-15)24-17-7-16(23-11-2-3-11)18-21-9-14(8-19)26(18)25-17/h4-7,9,11,22-23H,2-3H2,1H3,(H,24,25)
InChIKeyKVWOUBDICLQECB-UHFFFAOYSA-N
XLogP2.82
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
6-(5-cyano-2-methoxyanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313726
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
2-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-1,3-thiazole-5-carbonitrile
CID 59314051
methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate
CID 59313830
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate
CID 91016649
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 [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide?
The IUPAC name of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide (CID 59314034) is [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide.
What is the SMILES notation for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide?
The canonical SMILES for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide is COc1cc(NC#N)cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1.
What is the InChIKey of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide?
The InChIKey is KVWOUBDICLQECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O/c1-27-15-5-12(22-10-20)4-13(6-15)24-17-7-16(23-11-2-3-11)18-21-9-14(8-19)26(18)25-17/h4-7,9,11,22-23H,2-3H2,1H3,(H,24,25).
What are the key properties of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide?
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide has a molecular weight of 360.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide is sourced from PubChem (CID 59314034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).