4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane

C20H16ClF3N8S — CID 158617739

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.S
InChIInChI=1S/C20H14ClF3N8.H2S/c1-10(30-19-14(7-25)18(26)28-9-29-19)13-6-16-27-8-15(21)32(16)31-17(13)11-3-2-4-12(5-11)20(22,23)24;/h2-6,8-10H,1H3,(H3,26,28,29,30);1H2/t10-;/m0./s1
InChIKeyHXPGMMFAGNVUOR-PPHPATTJSA-N
MW492.92 g/mol
LogP4.60
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane

4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane (PubChem CID 158617739) has the molecular formula C20H16ClF3N8S and a molecular weight of 492.92 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
PubChem CID158617739
Molecular FormulaC20H16ClF3N8S
Molecular Weight492.92 g/mol
Exact Mass492.09
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.S
InChIInChI=1S/C20H14ClF3N8.H2S/c1-10(30-19-14(7-25)18(26)28-9-29-19)13-6-16-27-8-15(21)32(16)31-17(13)11-3-2-4-12(5-11)20(22,23)24;/h2-6,8-10H,1H3,(H3,26,28,29,30);1H2/t10-;/m0./s1
InChIKeyHXPGMMFAGNVUOR-PPHPATTJSA-N
XLogP4.60
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-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-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-[1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 130387089
4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxamide
CID 118981795
4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
CID 163717364
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-[[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]methylamino]pyrimidine-5-carbonitrile
CID 130400172
4-amino-6-[[(1S)-1-[3-chloro-5-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069265
4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
CID 147004604

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?
The IUPAC name of 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) is 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.S.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?
The InChIKey is HXPGMMFAGNVUOR-PPHPATTJSA-N. The full InChI is InChI=1S/C20H14ClF3N8.H2S/c1-10(30-19-14(7-25)18(26)28-9-29-19)13-6-16-27-8-15(21)32(16)31-17(13)11-3-2-4-12(5-11)20(22,23)24;/h2-6,8-10H,1H3,(H3,26,28,29,30);1H2/t10-;/m0./s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane?
4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane has a molecular weight of 492.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 158617739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).