tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

C28H32N6O3 — CID 59612351

IUPACtert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ncccc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C28H32N6O3/c1-28(2,3)37-27(35)33-17-13-20(14-18-33)19-9-11-21(12-10-19)30-26-31-24-22(8-6-16-34(24)32-26)23-7-5-15-29-25(23)36-4/h5-12,15-16,20H,13-14,17-18H2,1-4H3,(H,30,32)
InChIKeyHEJQHCODAOVKLX-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 59612351) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID59612351
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Nametert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ncccc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C28H32N6O3/c1-28(2,3)37-27(35)33-17-13-20(14-18-33)19-9-11-21(12-10-19)30-26-31-24-22(8-6-16-34(24)32-26)23-7-5-15-29-25(23)36-4/h5-12,15-16,20H,13-14,17-18H2,1-4H3,(H,30,32)
InChIKeyHEJQHCODAOVKLX-UHFFFAOYSA-N
XLogP5.66
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 59612351) is tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is COc1ncccc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is HEJQHCODAOVKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-28(2,3)37-27(35)33-17-13-20(14-18-33)19-9-11-21(12-10-19)30-26-31-24-22(8-6-16-34(24)32-26)23-7-5-15-29-25(23)36-4/h5-12,15-16,20H,13-14,17-18H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[8-(2-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59612351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).