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

C22H21ClN8O — CID 121245085

IUPAC4-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
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C22H21ClN8O/c1-12(29-21-16(9-24)20(25)27-11-28-21)15-8-18-26-10-17(23)31(18)30-19(15)13-5-4-6-14(7-13)22(2,3)32/h4-8,10-12,32H,1-3H3,(H3,25,27,28,29)/t12-/m1/s1
InChIKeyLLFMJSWIRMPBJT-GFCCVEGCSA-N
MW448.92 g/mol
LogP3.69
Rot. Bonds5

About 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

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 (PubChem CID 121245085) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID121245085
Molecular FormulaC22H21ClN8O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC Name4-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
SMILESC[C@@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(C)(C)O)c1
InChIInChI=1S/C22H21ClN8O/c1-12(29-21-16(9-24)20(25)27-11-28-21)15-8-18-26-10-17(23)31(18)30-19(15)13-5-4-6-14(7-13)22(2,3)32/h4-8,10-12,32H,1-3H3,(H3,25,27,28,29)/t12-/m1/s1
InChIKeyLLFMJSWIRMPBJT-GFCCVEGCSA-N
XLogP3.69
TPSA138.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[(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-(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-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 121245143
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-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-[[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-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
CID 147004604
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-[[(1S)-1-[3-chloro-5-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 170069265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(C(C)(C)O)c1.
What is the InChIKey of 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?
The InChIKey is LLFMJSWIRMPBJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21ClN8O/c1-12(29-21-16(9-24)20(25)27-11-28-21)15-8-18-26-10-17(23)31(18)30-19(15)13-5-4-6-14(7-13)22(2,3)32/h4-8,10-12,32H,1-3H3,(H3,25,27,28,29)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121245085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).