tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate

C21H26F2N4O3 — CID 70949306

IUPACtert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3N)cc2F)CC1
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)27-9-6-14(7-10-27)29-18-15(22)11-13(12-16(18)23)26-19-17(24)5-4-8-25-19/h4-5,8,11-12,14H,6-7,9-10,24H2,1-3H3,(H,25,26)
InChIKeyREEQABJUMWZHSH-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate (PubChem CID 70949306) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate
PubChem CID70949306
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3N)cc2F)CC1
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)27-9-6-14(7-10-27)29-18-15(22)11-13(12-16(18)23)26-19-17(24)5-4-8-25-19/h4-5,8,11-12,14H,6-7,9-10,24H2,1-3H3,(H,25,26)
InChIKeyREEQABJUMWZHSH-UHFFFAOYSA-N
XLogP4.46
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate (CID 70949306) is tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(F)cc(Nc3ncccc3N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
The InChIKey is REEQABJUMWZHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)30-20(28)27-9-6-14(7-10-27)29-18-15(22)11-13(12-16(18)23)26-19-17(24)5-4-8-25-19/h4-5,8,11-12,14H,6-7,9-10,24H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-amino-2-pyridinyl)amino]-2,6-difluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70949306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).