ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

C22H22FN7O3 — CID 75995227

IUPACethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C22H22FN7O3/c1-2-33-22(32)16-10-26-21(17-11-25-18-6-5-14(23)12-30(17)18)28-20(16)27-15-4-3-9-29(13-15)19(31)7-8-24/h5-6,10-12,15H,2-4,7,9,13H2,1H3,(H,26,27,28)
InChIKeyKMGDZQQNPSSSMM-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.42
Rot. Bonds6

About ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate

ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (PubChem CID 75995227) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
PubChem CID75995227
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Nameethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C22H22FN7O3/c1-2-33-22(32)16-10-26-21(17-11-25-18-6-5-14(23)12-30(17)18)28-20(16)27-15-4-3-9-29(13-15)19(31)7-8-24/h5-6,10-12,15H,2-4,7,9,13H2,1H3,(H,26,27,28)
InChIKeyKMGDZQQNPSSSMM-UHFFFAOYSA-N
XLogP2.42
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-5-((dimethylamino)methyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 117870140
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 117870490
N-[4-[4-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 118710465
Methyl 4-[4-[[(2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]piperidin-1-yl]piperidine-1-carboxylate
CID 145965914
Methyl 2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
CID 68169812
Ethyl 4-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylate
CID 68169960
Tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139344625
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 139344889
[3-(4-Fluoroanilino)piperidin-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 24794327
N-[4-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 118710464
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-5-piperazin-1-ylpyrazine-2-carboxamide
CID 166507948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate (CID 75995227) is ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCCN(C(=O)CC#N)C1.
What is the InChIKey of ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
The InChIKey is KMGDZQQNPSSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-2-33-22(32)16-10-26-21(17-11-25-18-6-5-14(23)12-30(17)18)28-20(16)27-15-4-3-9-29(13-15)19(31)7-8-24/h5-6,10-12,15H,2-4,7,9,13H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate?
ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 75995227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).