tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C23H28F2N6O2 — CID 11683977

IUPACtert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1
InChIInChI=1S/C23H28F2N6O2/c1-23(2,3)33-22(32)31-7-5-15(6-8-31)13-30(4)21-11-20(27-14-28-21)29-19-10-17(24)16(12-26)9-18(19)25/h9-11,14-15H,5-8,13H2,1-4H3,(H,27,28,29)
InChIKeyXKYYTDAYDBPVDN-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11683977) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11683977
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Nametert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1
InChIInChI=1S/C23H28F2N6O2/c1-23(2,3)33-22(32)31-7-5-15(6-8-31)13-30(4)21-11-20(27-14-28-21)29-19-10-17(24)16(12-26)9-18(19)25/h9-11,14-15H,5-8,13H2,1-4H3,(H,27,28,29)
InChIKeyXKYYTDAYDBPVDN-UHFFFAOYSA-N
XLogP4.45
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11683977) is tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is XKYYTDAYDBPVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-23(2,3)33-22(32)31-7-5-15(6-8-31)13-30(4)21-11-20(27-14-28-21)29-19-10-17(24)16(12-26)9-18(19)25/h9-11,14-15H,5-8,13H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.45, 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-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11683977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).