tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate

C21H26ClFN4O2 — CID 86603293

IUPACtert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccnc(Cl)n3)ccc2F)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)27-10-7-16(8-11-27)25-13-15-12-14(4-5-17(15)23)18-6-9-24-19(22)26-18/h4-6,9,12,16,25H,7-8,10-11,13H2,1-3H3
InChIKeySDTAALAFSNJTGX-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate (PubChem CID 86603293) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate
PubChem CID86603293
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccnc(Cl)n3)ccc2F)CC1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)27-10-7-16(8-11-27)25-13-15-12-14(4-5-17(15)23)18-6-9-24-19(22)26-18/h4-6,9,12,16,25H,7-8,10-11,13H2,1-3H3
InChIKeySDTAALAFSNJTGX-UHFFFAOYSA-N
XLogP4.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate (CID 86603293) is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccnc(Cl)n3)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is SDTAALAFSNJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-21(2,3)29-20(28)27-10-7-16(8-11-27)25-13-15-12-14(4-5-17(15)23)18-6-9-24-19(22)26-18/h4-6,9,12,16,25H,7-8,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 420.92 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-fluorophenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86603293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).