N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide

C16H16FN9 — CID 143973959

IUPACN-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide
SMILESCC/N=C/N(N)c1cc(F)cc(Nc2cc(N)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C16H16FN9/c1-2-21-9-25(20)12-4-10(17)3-11(5-12)23-15-6-14(19)16-22-8-13(7-18)26(16)24-15/h3-6,8-9H,2,19-20H2,1H3,(H,23,24)/b21-9+
InChIKeyFQBBYGFMUSQHFN-ZVBGSRNCSA-N
MW353.37 g/mol
LogP1.79
Rot. Bonds5

About N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide

N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide (PubChem CID 143973959) has the molecular formula C16H16FN9 and a molecular weight of 353.37 g/mol. Its IUPAC name is N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide.

Molecular Properties

Compound NameN-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide
PubChem CID143973959
Molecular FormulaC16H16FN9
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC NameN-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide
SMILESCC/N=C/N(N)c1cc(F)cc(Nc2cc(N)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C16H16FN9/c1-2-21-9-25(20)12-4-10(17)3-11(5-12)23-15-6-14(19)16-22-8-13(7-18)26(16)24-15/h3-6,8-9H,2,19-20H2,1H3,(H,23,24)/b21-9+
InChIKeyFQBBYGFMUSQHFN-ZVBGSRNCSA-N
XLogP1.79
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779677
4-(2-(1H-Imidazol-4-YL)ethylamino)-2-(phenylamino)pyrazolo(1,5-A)(1,3,5)triazine-8-carbonitrile
CID 24779678
CID 138105936
CID 138105936
N-(2-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5307386
2-(1,1-Difluoroethyl)-5-Methyl-N-[6-(Trifluoromethyl)pyridin-3-Yl][1,2,4]triazolo[1,5-A]pyrimidin-7-Amine
CID 122552662
US10336761, Example 57
CID 135262410
N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1086759
N-(3,5-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 25263428
N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 777190
Imidazo[1,2-b]pyridazine deriv. 3
CID 6539042
N7-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-N7-methyl-2-(3-methylpyrazin-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 44571835
N,3-diphenyltriazolo[4,5-d]pyrimidin-5-amine
CID 11601694

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide?
The IUPAC name of N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide (CID 143973959) is N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide.
What is the SMILES notation for N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide?
The canonical SMILES for N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide is CC/N=C/N(N)c1cc(F)cc(Nc2cc(N)c3ncc(C#N)n3n2)c1.
What is the InChIKey of N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide?
The InChIKey is FQBBYGFMUSQHFN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H16FN9/c1-2-21-9-25(20)12-4-10(17)3-11(5-12)23-15-6-14(19)16-22-8-13(7-18)26(16)24-15/h3-6,8-9H,2,19-20H2,1H3,(H,23,24)/b21-9+.
What are the key properties of N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide?
N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide has a molecular weight of 353.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[3-[(8-amino-3-cyanoimidazo[1,2-b]pyridazin-6-yl)amino]-5-fluorophenyl]-N'-ethylmethanimidamide is sourced from PubChem (CID 143973959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).