tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate

C24H33F2N5O3 — CID 142780578

IUPACtert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(F)c(Nc2cc(CCNCC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1F
InChIInChI=1S/C24H33F2N5O3/c1-24(2,3)34-23(32)31-9-6-16(7-10-31)14-27-8-5-17-11-22(29-15-28-17)30-20-12-19(26)21(33-4)13-18(20)25/h11-13,15-16,27H,5-10,14H2,1-4H3,(H,28,29,30)
InChIKeyRSWFSWVABJAYIZ-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 142780578) has the molecular formula C24H33F2N5O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
PubChem CID142780578
Molecular FormulaC24H33F2N5O3
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Nametert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
SMILESCOc1cc(F)c(Nc2cc(CCNCC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1F
InChIInChI=1S/C24H33F2N5O3/c1-24(2,3)34-23(32)31-9-6-16(7-10-31)14-27-8-5-17-11-22(29-15-28-17)30-20-12-19(26)21(33-4)13-18(20)25/h11-13,15-16,27H,5-10,14H2,1-4H3,(H,28,29,30)
InChIKeyRSWFSWVABJAYIZ-UHFFFAOYSA-N
XLogP4.29
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780571
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
tert-butyl 4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103730250
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 143155695
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate (CID 142780578) is tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate is COc1cc(F)c(Nc2cc(CCNCC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1F.
What is the InChIKey of tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is RSWFSWVABJAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N5O3/c1-24(2,3)34-23(32)31-9-6-16(7-10-31)14-27-8-5-17-11-22(29-15-28-17)30-20-12-19(26)21(33-4)13-18(20)25/h11-13,15-16,27H,5-10,14H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142780578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).