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

C24H26FN9O3 — CID 67255606

IUPAC4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CCC(=O)N1CCCC(Nc2cc(N3CCN(C(=O)O)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C24H26FN9O3/c25-16-3-4-20-27-13-18(34(20)14-16)23-29-19(28-17-2-1-7-33(15-17)22(35)5-6-26)12-21(30-23)31-8-10-32(11-9-31)24(36)37/h3-4,12-14,17H,1-2,5,7-11,15H2,(H,36,37)(H,28,29,30)
InChIKeyXWXIBAIUIMZCBU-UHFFFAOYSA-N
MW507.53 g/mol
LogP2.05
Rot. Bonds5

About 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

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 (PubChem CID 67255606) has the molecular formula C24H26FN9O3 and a molecular weight of 507.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID67255606
Molecular FormulaC24H26FN9O3
Molecular Weight507.53 g/mol
Exact Mass507.21
IUPAC Name4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESN#CCC(=O)N1CCCC(Nc2cc(N3CCN(C(=O)O)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C24H26FN9O3/c25-16-3-4-20-27-13-18(34(20)14-16)23-29-19(28-17-2-1-7-33(15-17)22(35)5-6-26)12-21(30-23)31-8-10-32(11-9-31)24(36)37/h3-4,12-14,17H,1-2,5,7-11,15H2,(H,36,37)(H,28,29,30)
InChIKeyXWXIBAIUIMZCBU-UHFFFAOYSA-N
XLogP2.05
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
CID 67256309
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
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-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255137
(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
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-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxypyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257424
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
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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118164284
3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 118164328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC(=O)N1CCCC(Nc2cc(N3CCN(C(=O)O)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 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?
The InChIKey is XWXIBAIUIMZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O3/c25-16-3-4-20-27-13-18(34(20)14-16)23-29-19(28-17-2-1-7-33(15-17)22(35)5-6-26)12-21(30-23)31-8-10-32(11-9-31)24(36)37/h3-4,12-14,17H,1-2,5,7-11,15H2,(H,36,37)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 507.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67255606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).