benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

C50H58Cl2N14O2 — CID 159560497

IUPACbenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C21H26ClN7/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;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27)/t22-,23+;15-,16+/m11/s1
InChIKeyMGNYJRSCNRXBAL-PDUWMAFVSA-N
MW958.02 g/mol
LogP8.20
Rot. Bonds10

About benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine

benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (PubChem CID 159560497) has the molecular formula C50H58Cl2N14O2 and a molecular weight of 958.02 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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.

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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
PubChem CID159560497
Molecular FormulaC50H58Cl2N14O2
Molecular Weight958.02 g/mol
Exact Mass956.42
IUPAC Namebenzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.O=C(OCc1ccccc1)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)C2)CC1
InChIInChI=1S/C29H32ClN7O2.C21H26ClN7/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;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27)/t22-,23+;15-,16+/m11/s1
InChIKeyMGNYJRSCNRXBAL-PDUWMAFVSA-N
XLogP8.20
TPSA158.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.02
LogP ≤ 58.20
H-Bond Donors ≤ 53
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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155557245
benzyl 2-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867984
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-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
CID 67379587
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
(R)-Benzyl 4-(6-(1-(2-cyanoacetyl)piperidin-3-ylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl)piperazine-1-carboxylate
CID 86692683

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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine (CID 159560497) is benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine.
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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is Clc1cnc(N[C@@H]2CCC[C@H](N3CCNCC3)C2)nc1-c1cnc2ccccn12.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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
The InChIKey is MGNYJRSCNRXBAL-PDUWMAFVSA-N. The full InChI is InChI=1S/C29H32ClN7O2.C21H26ClN7/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;22-17-13-25-21(27-20(17)18-14-24-19-6-1-2-9-29(18)19)26-15-4-3-5-16(12-15)28-10-7-23-8-11-28/h1-5,7-8,11-12,18-19,22-23H,6,9-10,13-17,20H2,(H,32,33,34);1-2,6,9,13-16,23H,3-5,7-8,10-12H2,(H,25,26,27)/t22-,23+;15-,16+/m11/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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine?
benzyl 4-[(1S,3R)-3-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]piperazine-1-carboxylate;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine has a molecular weight of 958.02 g/mol, XLogP of 8.20, 10 rotatable bonds, 3 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;5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[(1R,3S)-3-piperazin-1-ylcyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 159560497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).