tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate

C71H88Cl2N12O8S2 — CID 159184706

IUPACtert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C36H45ClN6O4S.C35H43ClN6O4S/c1-36(2,3)47-35(44)42-19-17-25(18-20-42)23-41(4)27-12-10-11-26(21-27)39-34-38-22-31(37)33(40-34)30-24-43(32-16-9-8-15-29(30)32)48(45,46)28-13-6-5-7-14-28;1-35(2,3)46-34(43)41-18-16-24(17-19-41)21-37-25-10-9-11-26(20-25)39-33-38-22-30(36)32(40-33)29-23-42(31-15-8-7-14-28(29)31)47(44,45)27-12-5-4-6-13-27/h5-9,13-16,22,24-27H,10-12,17-21,23H2,1-4H3,(H,38,39,40);4-8,12-15,22-26,37H,9-11,16-21H2,1-3H3,(H,38,39,40)/t26-,27+;25-,26+/m10/s1
InChIKeyKNILKCKZEGBVQD-WRBIBENNSA-N
MW1372.60 g/mol
LogP14.24
Rot. Bonds16

About tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 159184706) has the molecular formula C71H88Cl2N12O8S2 and a molecular weight of 1372.60 g/mol. Its IUPAC name is tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID159184706
Molecular FormulaC71H88Cl2N12O8S2
Molecular Weight1372.60 g/mol
Exact Mass1370.57
IUPAC Nametert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C36H45ClN6O4S.C35H43ClN6O4S/c1-36(2,3)47-35(44)42-19-17-25(18-20-42)23-41(4)27-12-10-11-26(21-27)39-34-38-22-31(37)33(40-34)30-24-43(32-16-9-8-15-29(30)32)48(45,46)28-13-6-5-7-14-28;1-35(2,3)46-34(43)41-18-16-24(17-19-41)21-37-25-10-9-11-26(20-25)39-33-38-22-30(36)32(40-33)29-23-42(31-15-8-7-14-28(29)31)47(44,45)27-12-5-4-6-13-27/h5-9,13-16,22,24-27H,10-12,17-21,23H2,1-4H3,(H,38,39,40);4-8,12-15,22-26,37H,9-11,16-21H2,1-3H3,(H,38,39,40)/t26-,27+;25-,26+/m10/s1
InChIKeyKNILKCKZEGBVQD-WRBIBENNSA-N
XLogP14.24
TPSA228.11 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.60
LogP ≤ 514.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-((R)-1-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylamino)-2,2,2-trifluoroethyl)phenylcarbamate
CID 121284496
tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279040
tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279041
tert-butyl 2-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279042
tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
CID 129279074
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
CID 129279256
tert-butyl N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 132112861
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444070
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-3-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444262
tert-butyl (3S,4R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
CID 145444302
tert-butyl (3R,4S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylate
CID 145444365
tert-butyl N-[4-[1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
CID 146225554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate (CID 159184706) is tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.CN(CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is KNILKCKZEGBVQD-WRBIBENNSA-N. The full InChI is InChI=1S/C36H45ClN6O4S.C35H43ClN6O4S/c1-36(2,3)47-35(44)42-19-17-25(18-20-42)23-41(4)27-12-10-11-26(21-27)39-34-38-22-31(37)33(40-34)30-24-43(32-16-9-8-15-29(30)32)48(45,46)28-13-6-5-7-14-28;1-35(2,3)46-34(43)41-18-16-24(17-19-41)21-37-25-10-9-11-26(20-25)39-33-38-22-30(36)32(40-33)29-23-42(31-15-8-7-14-28(29)31)47(44,45)27-12-5-4-6-13-27/h5-9,13-16,22,24-27H,10-12,17-21,23H2,1-4H3,(H,38,39,40);4-8,12-15,22-26,37H,9-11,16-21H2,1-3H3,(H,38,39,40)/t26-,27+;25-,26+/m10/s1.
What are the key properties of tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 1372.60 g/mol, XLogP of 14.24, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159184706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).