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

C22H29F2N5O2 — CID 142780522

IUPACtert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3c(F)cccc3F)ncn2)CC1
InChIInChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)29-9-7-15(8-10-29)12-25-13-16-11-19(27-14-26-16)28-20-17(23)5-4-6-18(20)24/h4-6,11,14-15,25H,7-10,12-13H2,1-3H3,(H,26,27,28)
InChIKeyGISSZVAIVPQRHV-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.24
Rot. Bonds6

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

tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 142780522) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID142780522
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Nametert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3c(F)cccc3F)ncn2)CC1
InChIInChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)29-9-7-15(8-10-29)12-25-13-16-11-19(27-14-26-16)28-20-17(23)5-4-6-18(20)24/h4-6,11,14-15,25H,7-10,12-13H2,1-3H3,(H,26,27,28)
InChIKeyGISSZVAIVPQRHV-UHFFFAOYSA-N
XLogP4.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (CID 142780522) is tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3c(F)cccc3F)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GISSZVAIVPQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-22(2,3)31-21(30)29-9-7-15(8-10-29)12-25-13-16-11-19(27-14-26-16)28-20-17(23)5-4-6-18(20)24/h4-6,11,14-15,25H,7-10,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142780522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).