benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine

C51H61Cl3N14O2 — CID 159507207

IUPACbenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine
SMILESCN1CCN([C@H]2CCC[C@@H](N)C2)CC1.Clc1ncc(Cl)c(-c2cnc3ccccn23)n1.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C11H6Cl2N4.C11H23N3/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;12-7-5-15-11(13)16-10(7)8-6-14-9-3-1-2-4-17(8)9;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-6H;10-11H,2-9,12H2,1H3/t22-,23+;;10-,11+/m1.1/s1
InChIKeyMADKTRKPHMVLCV-CZPYDBCTSA-N
MW1008.50 g/mol
LogP8.72
Rot. Bonds8

About benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine

benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine (PubChem CID 159507207) has the molecular formula C51H61Cl3N14O2 and a molecular weight of 1008.50 g/mol. Its IUPAC name is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine
PubChem CID159507207
Molecular FormulaC51H61Cl3N14O2
Molecular Weight1008.50 g/mol
Exact Mass1006.42
IUPAC Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine
SMILESCN1CCN([C@H]2CCC[C@@H](N)C2)CC1.Clc1ncc(Cl)c(-c2cnc3ccccn23)n1.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C11H6Cl2N4.C11H23N3/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;12-7-5-15-11(13)16-10(7)8-6-14-9-3-1-2-4-17(8)9;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-6H;10-11H,2-9,12H2,1H3/t22-,23+;;10-,11+/m1.1/s1
InChIKeyMADKTRKPHMVLCV-CZPYDBCTSA-N
XLogP8.72
TPSA163.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.50
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine 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

benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155557245
3-{6-(5-Chloropyridin-3-yl)-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one
CID 134819470
3-{6-(5-Chloro-2-methylpyridin-3-yl)-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one
CID 134819548
benzyl (4aR,8aR)-1-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 90684107
3-{6-(2-Chloropyridin-4-yl)-7-[(trans-4-methylcyclohexyl) methyl]-8-[(3r)-3-phenylmorpholin-4-yl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one
CID 134819521
benzyl (3S,4R)-4-fluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 58303320
Benzyl 4,4-difluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 58303338
rel-Phenylmethyl (3R,4R)-4-fluoro-3-[(6-imidazo[1,2-a]pyridin-3-yl-2-pyrazinyl)amino]-1-piperidinecarboxylate
CID 58303466
benzyl N-[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]carbamate
CID 58824665
Benzyl 4-fluoro-3-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 76753434
(R)-Benzyl 4-(2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino) pyrimidin-4-yl)piperazine-1-carboxylate
CID 86692681
(R)-benzyl 4-(6-(1-(tert-butoxycarbonyl)piperidin-3-ylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl)piperazine-1-carboxylate
CID 86692682

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine?
The IUPAC name of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine (CID 159507207) is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine is CN1CCN([C@H]2CCC[C@@H](N)C2)CC1.Clc1ncc(Cl)c(-c2cnc3ccccn23)n1.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine?
The InChIKey is MADKTRKPHMVLCV-CZPYDBCTSA-N. The full InChI is InChI=1S/C29H32ClN7O2.C11H6Cl2N4.C11H23N3/c30-24-18-32-28(34-27(24)25-19-31-26-11-4-5-12-37(25)26)33-22-9-6-10-23(17-22)35-13-15-36(16-14-35)29(38)39-20-21-7-2-1-3-8-21;12-7-5-15-11(13)16-10(7)8-6-14-9-3-1-2-4-17(8)9;1-13-5-7-14(8-6-13)11-4-2-3-10(12)9-11/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-6H;10-11H,2-9,12H2,1H3/t22-,23+;;10-,11+/m1.1/s1.
What are the key properties of benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine?
benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine has a molecular weight of 1008.50 g/mol, XLogP of 8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;cis-(1R,3S)-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine;3-(2,5-dichloropyrimidin-4-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 159507207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).