tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C39H59ClF2N8O4 — CID 159519606

IUPACtert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1.Cc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H31FN4O2.C19H28ClFN4O2/c1-14-22-13-17(21)18(23-14)24-9-5-15(6-10-24)16-7-11-25(12-8-16)19(26)27-20(2,3)4;1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h13,15-16H,5-12H2,1-4H3;12-14H,4-11H2,1-3H3
InChIKeyMBQGIFUPJZYUAB-UHFFFAOYSA-N
MW777.40 g/mol
LogP7.92
Rot. Bonds4

About tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 159519606) has the molecular formula C39H59ClF2N8O4 and a molecular weight of 777.40 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID159519606
Molecular FormulaC39H59ClF2N8O4
Molecular Weight777.40 g/mol
Exact Mass776.43
IUPAC Nametert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1.Cc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C20H31FN4O2.C19H28ClFN4O2/c1-14-22-13-17(21)18(23-14)24-9-5-15(6-10-24)16-7-11-25(12-8-16)19(26)27-20(2,3)4;1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h13,15-16H,5-12H2,1-4H3;12-14H,4-11H2,1-3H3
InChIKeyMBQGIFUPJZYUAB-UHFFFAOYSA-N
XLogP7.92
TPSA117.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.40
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
2,2,2-trifluoroethyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59252370
tert-butyl 4-[1-(5-chloro-3,6-dimethylpyrazin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178923
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl piperidine-1-carboxylate;2-chloro-5-fluoropyrimidin-4-amine
CID 153398411
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
CID 168824077
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 159519606) is tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3nc(Cl)ncc3F)CC2)CC1.Cc1ncc(F)c(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is MBQGIFUPJZYUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2.C19H28ClFN4O2/c1-14-22-13-17(21)18(23-14)24-9-5-15(6-10-24)16-7-11-25(12-8-16)19(26)27-20(2,3)4;1-19(2,3)27-18(26)25-10-6-14(7-11-25)13-4-8-24(9-5-13)16-15(21)12-22-17(20)23-16/h13,15-16H,5-12H2,1-4H3;12-14H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 777.40 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).