4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid

C19H16ClN7O2 — CID 130387089

IUPAC4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C(=O)O)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C19H16ClN7O2/c1-10(25-18-15(19(28)29)17(21)23-9-24-18)12-7-14-22-8-13(20)27(14)26-16(12)11-5-3-2-4-6-11/h2-10H,1H3,(H,28,29)(H3,21,23,24,25)
InChIKeyZJHFZWDCWPGHFY-UHFFFAOYSA-N
MW409.84 g/mol
LogP3.29
Rot. Bonds5

About 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid

4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 130387089) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid
PubChem CID130387089
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid
SMILESCC(Nc1ncnc(N)c1C(=O)O)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C19H16ClN7O2/c1-10(25-18-15(19(28)29)17(21)23-9-24-18)12-7-14-22-8-13(20)27(14)26-16(12)11-5-3-2-4-6-11/h2-10H,1H3,(H,28,29)(H3,21,23,24,25)
InChIKeyZJHFZWDCWPGHFY-UHFFFAOYSA-N
XLogP3.29
TPSA131.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxamide
CID 118981795
4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol
CID 121245226
4-amino-6-[[(1R)-1-[3-chloro-6-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 121245085
4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine
CID 140809026
4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
CID 158617739
4-amino-6-[1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118981843
4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 121245143
4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 121245237
4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
CID 140809051
4-amino-6-[[(1S)-1-[3-chloro-6-(4-chloro-3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
CID 159205281
4-[4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidin-5-yl]-2-fluorophenol;5-chloro-4-N-[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]pyrimidine-4,6-diamine;5-chloro-4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
CID 159086630
4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine
CID 160653147

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid (CID 130387089) is 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid is CC(Nc1ncnc(N)c1C(=O)O)c1cc2ncc(Cl)n2nc1-c1ccccc1.
What is the InChIKey of 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is ZJHFZWDCWPGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c1-10(25-18-15(19(28)29)17(21)23-9-24-18)12-7-14-22-8-13(20)27(14)26-16(12)11-5-3-2-4-6-11/h2-10H,1H3,(H,28,29)(H3,21,23,24,25).
What are the key properties of 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid?
4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 409.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 130387089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).