3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C21H23FN8O — CID 67254913

IUPAC3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)c1cc(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C21H23FN8O/c1-28(2)19-10-17(25-15-4-3-9-29(13-15)20(31)7-8-23)26-21(27-19)16-11-24-18-6-5-14(22)12-30(16)18/h5-6,10-12,15H,3-4,7,9,13H2,1-2H3,(H,25,26,27)/t15-/m1/s1
InChIKeyZSYSTATXLGWAJA-OAHLLOKOSA-N
MW422.47 g/mol
LogP2.31
Rot. Bonds5

About 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67254913) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID67254913
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)c1cc(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1
InChIInChI=1S/C21H23FN8O/c1-28(2)19-10-17(25-15-4-3-9-29(13-15)20(31)7-8-23)26-21(27-19)16-11-24-18-6-5-14(22)12-30(16)18/h5-6,10-12,15H,3-4,7,9,13H2,1-2H3,(H,25,26,27)/t15-/m1/s1
InChIKeyZSYSTATXLGWAJA-OAHLLOKOSA-N
XLogP2.31
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
CID 67256309
4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 67255606
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255255
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-piperazin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254760
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255137
3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxypyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257424
3-[(3R)-3-[[5-cyclopropyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257264
3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164284
1-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-phenylbutan-1-one
CID 53260780
3-[3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164386
(2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 148995676
1-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 67257420

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 67254913) is 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)c1cc(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1.
What is the InChIKey of 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is ZSYSTATXLGWAJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-28(2)19-10-17(25-15-4-3-9-29(13-15)20(31)7-8-23)26-21(27-19)16-11-24-18-6-5-14(22)12-30(16)18/h5-6,10-12,15H,3-4,7,9,13H2,1-2H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 422.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67254913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).