tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

C27H34N6O3 — CID 46899900

IUPACtert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)36-26(34)33-12-10-32(11-13-33)25-22-5-8-28-18-20(22)16-23(31-25)19-4-9-29-24(17-19)30-21-6-14-35-15-7-21/h4-5,8-9,16-18,21H,6-7,10-15H2,1-3H3,(H,29,30)
InChIKeyLWZKUNVWPDDKQF-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (PubChem CID 46899900) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
PubChem CID46899900
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Nametert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)36-26(34)33-12-10-32(11-13-33)25-22-5-8-28-18-20(22)16-23(31-25)19-4-9-29-24(17-19)30-21-6-14-35-15-7-21/h4-5,8-9,16-18,21H,6-7,10-15H2,1-3H3,(H,29,30)
InChIKeyLWZKUNVWPDDKQF-UHFFFAOYSA-N
XLogP4.34
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (CID 46899900) is tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The InChIKey is LWZKUNVWPDDKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-27(2,3)36-26(34)33-12-10-32(11-13-33)25-22-5-8-28-18-20(22)16-23(31-25)19-4-9-29-24(17-19)30-21-6-14-35-15-7-21/h4-5,8-9,16-18,21H,6-7,10-15H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).