propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate

C23H28F2N6O2 — CID 174586192

IUPACpropan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CNC(C)c2cc(Nc3cc(F)c(C#N)cc3F)ncn2)CC1
InChIInChI=1S/C23H28F2N6O2/c1-14(2)33-23(32)31-6-4-16(5-7-31)12-27-15(3)20-10-22(29-13-28-20)30-21-9-18(24)17(11-26)8-19(21)25/h8-10,13-16,27H,4-7,12H2,1-3H3,(H,28,29,30)
InChIKeyLZEJPPXBVRRCQI-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.28
Rot. Bonds7

About propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 174586192) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
PubChem CID174586192
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Namepropan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CNC(C)c2cc(Nc3cc(F)c(C#N)cc3F)ncn2)CC1
InChIInChI=1S/C23H28F2N6O2/c1-14(2)33-23(32)31-6-4-16(5-7-31)12-27-15(3)20-10-22(29-13-28-20)30-21-9-18(24)17(11-26)8-19(21)25/h8-10,13-16,27H,4-7,12H2,1-3H3,(H,28,29,30)
InChIKeyLZEJPPXBVRRCQI-UHFFFAOYSA-N
XLogP4.28
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate (CID 174586192) is propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CNC(C)c2cc(Nc3cc(F)c(C#N)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LZEJPPXBVRRCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-14(2)33-23(32)31-6-4-16(5-7-31)12-27-15(3)20-10-22(29-13-28-20)30-21-9-18(24)17(11-26)8-19(21)25/h8-10,13-16,27H,4-7,12H2,1-3H3,(H,28,29,30).
What are the key properties of propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).