tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C22H30FN5O2 — CID 11538916

IUPACtert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2F)ncn1
InChIInChI=1S/C22H30FN5O2/c1-22(2,3)30-21(29)28-11-9-16(10-12-28)14-27(4)20-13-19(24-15-25-20)26-18-8-6-5-7-17(18)23/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyXXKRRJZMIHHGQT-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.44
Rot. Bonds5

About tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11538916) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11538916
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Nametert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2F)ncn1
InChIInChI=1S/C22H30FN5O2/c1-22(2,3)30-21(29)28-11-9-16(10-12-28)14-27(4)20-13-19(24-15-25-20)26-18-8-6-5-7-17(18)23/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyXXKRRJZMIHHGQT-UHFFFAOYSA-N
XLogP4.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 143155695
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174510491
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69159690
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11538916) is tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is XXKRRJZMIHHGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-22(2,3)30-21(29)28-11-9-16(10-12-28)14-27(4)20-13-19(24-15-25-20)26-18-8-6-5-7-17(18)23/h5-8,13,15-16H,9-12,14H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).