tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate

C27H32N4O3 — CID 59374082

IUPACtert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1
InChIInChI=1S/C27H32N4O3/c1-19-7-12-24(29-18-19)30-21-8-10-22(11-9-21)33-25-23(6-5-15-28-25)20-13-16-31(17-14-20)26(32)34-27(2,3)4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,29,30)
InChIKeyNXHHZXNGGPNCBH-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.44
Rot. Bonds5

About tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 59374082) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID59374082
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nametert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1
InChIInChI=1S/C27H32N4O3/c1-19-7-12-24(29-18-19)30-21-8-10-22(11-9-21)33-25-23(6-5-15-28-25)20-13-16-31(17-14-20)26(32)34-27(2,3)4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,29,30)
InChIKeyNXHHZXNGGPNCBH-UHFFFAOYSA-N
XLogP6.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate (CID 59374082) is tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate is Cc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is NXHHZXNGGPNCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-7-12-24(29-18-19)30-21-8-10-22(11-9-21)33-25-23(6-5-15-28-25)20-13-16-31(17-14-20)26(32)34-27(2,3)4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 6.44, 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-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 59374082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).