tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C24H35N5O4 — CID 11698241

IUPACtert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc(OC)c1
InChIInChI=1S/C24H35N5O4/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)15-28(4)22-14-21(25-16-26-22)27-18-11-19(31-5)13-20(12-18)32-6/h11-14,16-17H,7-10,15H2,1-6H3,(H,25,26,27)
InChIKeyHBRQECDMCRLYEI-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11698241) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11698241
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Nametert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc(OC)c1
InChIInChI=1S/C24H35N5O4/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)15-28(4)22-14-21(25-16-26-22)27-18-11-19(31-5)13-20(12-18)32-6/h11-14,16-17H,7-10,15H2,1-6H3,(H,25,26,27)
InChIKeyHBRQECDMCRLYEI-UHFFFAOYSA-N
XLogP4.32
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
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-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161109
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69159690
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 141132596
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11698241) is tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is COc1cc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc(OC)c1.
What is the InChIKey of tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is HBRQECDMCRLYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)15-28(4)22-14-21(25-16-26-22)27-18-11-19(31-5)13-20(12-18)32-6/h11-14,16-17H,7-10,15H2,1-6H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11698241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).