tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C20H25F2N5O2 — CID 124978162

IUPACtert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(Nc3ccc(F)cn3)ncc2F)C1
InChIInChI=1S/C20H25F2N5O2/c1-20(2,3)29-19(28)27-8-4-5-13(12-27)9-16-15(22)11-24-18(25-16)26-17-7-6-14(21)10-23-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,23,24,25,26)/t13-/m0/s1
InChIKeyLRTZLJPGZBTHLX-ZDUSSCGKSA-N
MW405.45 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 124978162) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID124978162
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Nametert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(Nc3ccc(F)cn3)ncc2F)C1
InChIInChI=1S/C20H25F2N5O2/c1-20(2,3)29-19(28)27-8-4-5-13(12-27)9-16-15(22)11-24-18(25-16)26-17-7-6-14(21)10-23-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,23,24,25,26)/t13-/m0/s1
InChIKeyLRTZLJPGZBTHLX-ZDUSSCGKSA-N
XLogP4.08
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]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 (3R)-3-[[5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 124996322
tert-butyl (3S)-3-[[5-fluoro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 124996323
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 124978162) is tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2nc(Nc3ccc(F)cn3)ncc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LRTZLJPGZBTHLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c1-20(2,3)29-19(28)27-8-4-5-13(12-27)9-16-15(22)11-24-18(25-16)26-17-7-6-14(21)10-23-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,23,24,25,26)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-fluoro-2-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 124978162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).