tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)

C69H99Cl3F2N18O14S2 — CID 158480831

IUPACtert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NN)CC1.Cc1ccc(N)c(F)c1.O=Cc1c(Cl)ncnc1Cl.O=S=O.O=S=O.[H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29FN6O2.C15H22ClN5O2.C10H21N3O2.C10H17NO3.C7H8FN.C5H2Cl2N2O.2O2S/c1-14-5-6-18(17(23)11-14)28-20-16(12-24)19(25-13-26-20)27-15-7-9-29(10-8-15)21(30)31-22(2,3)4;1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13;1-10(2,3)15-9(14)13-6-4-8(12-11)5-7-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-3-7(9)6(8)4-5;6-4-3(1-10)5(7)9-2-8-4;2*1-3-2/h5-6,11-13,15,24H,7-10H2,1-4H3,(H2,25,26,27,28);8-10,17H,4-7H2,1-3H3,(H,18,19,20);8,12H,4-7,11H2,1-3H3;4-7H2,1-3H3;2-4H,9H2,1H3;1-2H;;/b24-12+;17-8+;;;;;;
InChIKeyHHMRUNJUDKZKGS-NPZIEXAYSA-N
MW1613.15 g/mol
LogP11.82
Rot. Bonds10

About tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)

tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) (PubChem CID 158480831) has the molecular formula C69H99Cl3F2N18O14S2 and a molecular weight of 1613.15 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide).

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)
PubChem CID158480831
Molecular FormulaC69H99Cl3F2N18O14S2
Molecular Weight1613.15 g/mol
Exact Mass1610.61
IUPAC Nametert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NN)CC1.Cc1ccc(N)c(F)c1.O=Cc1c(Cl)ncnc1Cl.O=S=O.O=S=O.[H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29FN6O2.C15H22ClN5O2.C10H21N3O2.C10H17NO3.C7H8FN.C5H2Cl2N2O.2O2S/c1-14-5-6-18(17(23)11-14)28-20-16(12-24)19(25-13-26-20)27-15-7-9-29(10-8-15)21(30)31-22(2,3)4;1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13;1-10(2,3)15-9(14)13-6-4-8(12-11)5-7-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-3-7(9)6(8)4-5;6-4-3(1-10)5(7)9-2-8-4;2*1-3-2/h5-6,11-13,15,24H,7-10H2,1-4H3,(H2,25,26,27,28);8-10,17H,4-7H2,1-3H3,(H,18,19,20);8,12H,4-7,11H2,1-3H3;4-7H2,1-3H3;2-4H,9H2,1H3;1-2H;;/b24-12+;17-8+;;;;;;
InChIKeyHHMRUNJUDKZKGS-NPZIEXAYSA-N
XLogP11.82
TPSA445.78 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.15
LogP ≤ 511.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) with MolForge

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Related Compounds

Tert-butyl 4-[(6-chloro-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[5-ethanimidoyl-6-(2-fluoro-4-methylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate;deuterio(fluoro)methane;4,6-dichloropyrimidine-5-carbaldehyde;1-(4,6-dichloropyrimidin-5-yl)ethanone;2-fluoro-4-methylaniline;bis(sulfur dioxide)
CID 157295270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)?
The IUPAC name of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) (CID 158480831) is tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide).
What is the SMILES notation for tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)?
The canonical SMILES for tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(NN)CC1.Cc1ccc(N)c(F)c1.O=Cc1c(Cl)ncnc1Cl.O=S=O.O=S=O.[H]/N=C/c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)?
The InChIKey is HHMRUNJUDKZKGS-NPZIEXAYSA-N. The full InChI is InChI=1S/C22H29FN6O2.C15H22ClN5O2.C10H21N3O2.C10H17NO3.C7H8FN.C5H2Cl2N2O.2O2S/c1-14-5-6-18(17(23)11-14)28-20-16(12-24)19(25-13-26-20)27-15-7-9-29(10-8-15)21(30)31-22(2,3)4;1-15(2,3)23-14(22)21-6-4-10(5-7-21)20-13-11(8-17)12(16)18-9-19-13;1-10(2,3)15-9(14)13-6-4-8(12-11)5-7-13;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5-2-3-7(9)6(8)4-5;6-4-3(1-10)5(7)9-2-8-4;2*1-3-2/h5-6,11-13,15,24H,7-10H2,1-4H3,(H2,25,26,27,28);8-10,17H,4-7H2,1-3H3,(H,18,19,20);8,12H,4-7,11H2,1-3H3;4-7H2,1-3H3;2-4H,9H2,1H3;1-2H;;/b24-12+;17-8+;;;;;;.
What are the key properties of tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide)?
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) has a molecular weight of 1613.15 g/mol, XLogP of 11.82, 10 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 4-hydrazinylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4,6-dichloropyrimidine-5-carbaldehyde;2-fluoro-4-methylaniline;bis(sulfur dioxide) is sourced from PubChem (CID 158480831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).