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)

C58H72Cl5F3N16O10S2 — CID 157295270

About 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)

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) (PubChem CID 157295270) has the molecular formula C58H72Cl5F3N16O10S2 and a molecular weight of 1452.72 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 157295270
• Molecular Formula: C58H72Cl5F3N16O10S2
• Molecular Weight: 1452.72 g/mol
• Exact Mass: 1449.35
• IUPAC Name: 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)
• SMILES: CC(=O)c1c(Cl)ncnc1Cl.Cc1ccc(N)c(F)c1.O=Cc1c(Cl)ncnc1Cl.O=S=O.O=S=O.[2H]CF.[H]/N=C(\C)c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=C(\C)c1c(Nc2ccc(C)cc2F)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C23H31FN6O2.C16H24ClN5O2.C7H8FN.C6H4Cl2N2O.C5H2Cl2N2O.CH3F.2O2S/c1-14-6-7-18(17(24)12-14)29-21-19(15(2)25)20(26-13-27-21)28-16-8-10-30(11-9-16)22(31)32-23(3,4)5;1-10(18)12-13(17)19-9-20-14(12)21-11-5-7-22(8-6-11)15(23)24-16(2,3)4;1-5-2-3-7(9)6(8)4-5;1-3(11)4-5(7)9-2-10-6(4)8;6-4-3(1-10)5(7)9-2-8-4;1-2;2*1-3-2/h6-7,12-13,16,25H,8-11H2,1-5H3,(H2,26,27,28,29);9,11,18H,5-8H2,1-4H3,(H,19,20,21);2-4H,9H2,1H3;2H,1H3;1-2H;1H3;;/b25-15+;18-10+;;;;;;/i;;;;;1D
• InChIKey: BBGSPXUDOAYSCS-FBNRSZNSSA-N
• XLogP: 12.74
• TPSA: 374.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.72
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(=O)c1c(Cl)ncnc1Cl.Cc1ccc(N)c(F)c1.O=Cc1c(Cl)ncnc1Cl.O=S=O.O=S=O.[2H]CF.[H]/N=C(\C)c1c(Cl)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.[H]/N=C(\C)c1c(Nc2ccc(C)cc2F)ncnc1NC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 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)?

The InChIKey is BBGSPXUDOAYSCS-FBNRSZNSSA-N. The full InChI is InChI=1S/C23H31FN6O2.C16H24ClN5O2.C7H8FN.C6H4Cl2N2O.C5H2Cl2N2O.CH3F.2O2S/c1-14-6-7-18(17(24)12-14)29-21-19(15(2)25)20(26-13-27-21)28-16-8-10-30(11-9-16)22(31)32-23(3,4)5;1-10(18)12-13(17)19-9-20-14(12)21-11-5-7-22(8-6-11)15(23)24-16(2,3)4;1-5-2-3-7(9)6(8)4-5;1-3(11)4-5(7)9-2-10-6(4)8;6-4-3(1-10)5(7)9-2-8-4;1-2;2*1-3-2/h6-7,12-13,16,25H,8-11H2,1-5H3,(H2,26,27,28,29);9,11,18H,5-8H2,1-4H3,(H,19,20,21);2-4H,9H2,1H3;2H,1H3;1-2H;1H3;;/b25-15+;18-10+;;;;;;/i;;;;;1D;;.

What are the key properties of 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)?

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) has a molecular weight of 1452.72 g/mol, XLogP of 12.74, 10 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 157295270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).