tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C21H29FN6O2 — CID 11502566

IUPACtert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(F)cn2)ncn1
InChIInChI=1S/C21H29FN6O2/c1-21(2,3)30-20(29)28-9-7-15(8-10-28)13-27(4)19-11-18(24-14-25-19)26-17-6-5-16(22)12-23-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,25,26)
InChIKeySRJBDZPZKDQQKQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11502566) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11502566
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Nametert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(F)cn2)ncn1
InChIInChI=1S/C21H29FN6O2/c1-21(2,3)30-20(29)28-9-7-15(8-10-28)13-27(4)19-11-18(24-14-25-19)26-17-6-5-16(22)12-23-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,25,26)
InChIKeySRJBDZPZKDQQKQ-UHFFFAOYSA-N
XLogP3.84
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]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 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
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
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-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
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
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69159690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11502566) is tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(F)cn2)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is SRJBDZPZKDQQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-21(2,3)30-20(29)28-9-7-15(8-10-28)13-27(4)19-11-18(24-14-25-19)26-17-6-5-16(22)12-23-17/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,23,24,25,26).
What are the key properties of tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11502566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).