tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile

C53H47ClF3N17O2 — CID 159495751

IUPACtert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C23H25FN6O2.C18H17FN6.C12H5ClFN5/c1-23(2,3)32-22(31)29-8-4-5-15(13-29)9-18-16(10-25)11-27-21(28-18)19-12-26-20-7-6-17(24)14-30(19)20;19-14-3-4-17-22-10-16(25(17)11-14)18-23-9-13(7-20)15(24-18)6-12-2-1-5-21-8-12;13-11-7(3-15)4-17-12(18-11)9-5-16-10-2-1-8(14)6-19(9)10/h6-7,11-12,14-15H,4-5,8-9,13H2,1-3H3;3-4,9-12,21H,1-2,5-6,8H2;1-2,4-6H/t15-;12-;/m00./s1
InChIKeyLYTJIBPYUPFKDP-MNHBYHHDSA-N
MW1046.52 g/mol
LogP8.79
Rot. Bonds7

About tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile

tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile (PubChem CID 159495751) has the molecular formula C53H47ClF3N17O2 and a molecular weight of 1046.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile
PubChem CID159495751
Molecular FormulaC53H47ClF3N17O2
Molecular Weight1046.52 g/mol
Exact Mass1045.37
IUPAC Nametert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C23H25FN6O2.C18H17FN6.C12H5ClFN5/c1-23(2,3)32-22(31)29-8-4-5-15(13-29)9-18-16(10-25)11-27-21(28-18)19-12-26-20-7-6-17(24)14-30(19)20;19-14-3-4-17-22-10-16(25(17)11-14)18-23-9-13(7-20)15(24-18)6-12-2-1-5-21-8-12;13-11-7(3-15)4-17-12(18-11)9-5-16-10-2-1-8(14)6-19(9)10/h6-7,11-12,14-15H,4-5,8-9,13H2,1-3H3;3-4,9-12,21H,1-2,5-6,8H2;1-2,4-6H/t15-;12-;/m00./s1
InChIKeyLYTJIBPYUPFKDP-MNHBYHHDSA-N
XLogP8.79
TPSA242.18 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.52
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
US11420970, Example 177
CID 156637867
Tert-butyl 4-[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166626185
Tert-butyl 4-[[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166626771
Tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166629936
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519
Tert-butyl 2-(2-((6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)methylamino)pyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 58336929
Tert-butyl 4-[[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58869550
tert-butyl 4-[2-(4-fluorophenyl)-1-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 59084623
Tert-butyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]-4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 68677074
tert-butyl 3-[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]anilino]pyrrolidine-1-carboxylate
CID 68687045
Tert-butyl 5-[7-[2-[(2-fluorophenyl)methylamino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68910471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile (CID 159495751) is tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(-c3cnc4ccc(F)cn34)ncc2C#N)C1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCCNC1.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is LYTJIBPYUPFKDP-MNHBYHHDSA-N. The full InChI is InChI=1S/C23H25FN6O2.C18H17FN6.C12H5ClFN5/c1-23(2,3)32-22(31)29-8-4-5-15(13-29)9-18-16(10-25)11-27-21(28-18)19-12-26-20-7-6-17(24)14-30(19)20;19-14-3-4-17-22-10-16(25(17)11-14)18-23-9-13(7-20)15(24-18)6-12-2-1-5-21-8-12;13-11-7(3-15)4-17-12(18-11)9-5-16-10-2-1-8(14)6-19(9)10/h6-7,11-12,14-15H,4-5,8-9,13H2,1-3H3;3-4,9-12,21H,1-2,5-6,8H2;1-2,4-6H/t15-;12-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile?
tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 1046.52 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-cyano-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-piperidin-3-yl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159495751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).