tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate

C26H30N4O3 — CID 59374012

IUPACtert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(31)30-17-13-19(14-18-30)22-7-6-16-28-24(22)32-21-11-9-20(10-12-21)29-23-8-4-5-15-27-23/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyVKAYJWUELOYSIE-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.13
Rot. Bonds5

About tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 59374012) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID59374012
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(31)30-17-13-19(14-18-30)22-7-6-16-28-24(22)32-21-11-9-20(10-12-21)29-23-8-4-5-15-27-23/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,27,29)
InChIKeyVKAYJWUELOYSIE-UHFFFAOYSA-N
XLogP6.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59373992
4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-1-carboxylic acid
CID 67425066
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
1-[(3R)-3-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 68605889
tert-butyl 4-[2-(2-ethoxy-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylate
CID 143825057
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-[1-(pyridin-2-ylamino)pyrrolo[1,2-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 110090105
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
CID 59373977
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-[2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 110269760
tert-butyl 4-(8-aminoquinolin-5-yl)piperidine-1-carboxylate
CID 178017330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate (CID 59374012) is tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is VKAYJWUELOYSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)33-25(31)30-17-13-19(14-18-30)22-7-6-16-28-24(22)32-21-11-9-20(10-12-21)29-23-8-4-5-15-27-23/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 59374012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).