tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

C28H35BrN6O2 — CID 67026532

IUPACtert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C28H35BrN6O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)26-21-9-10-30-17-19(21)15-24(33-26)22-16-25(31-18-23(22)29)32-20-7-5-4-6-8-20/h9-10,15-18,20H,4-8,11-14H2,1-3H3,(H,31,32)
InChIKeyNKDIZTVBQKSZEC-UHFFFAOYSA-N
MW567.53 g/mol
LogP6.26
Rot. Bonds4

About tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (PubChem CID 67026532) has the molecular formula C28H35BrN6O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
PubChem CID67026532
Molecular FormulaC28H35BrN6O2
Molecular Weight567.53 g/mol
Exact Mass566.20
IUPAC Nametert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C28H35BrN6O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)26-21-9-10-30-17-19(21)15-24(33-26)22-16-25(31-18-23(22)29)32-20-7-5-4-6-8-20/h9-10,15-18,20H,4-8,11-14H2,1-3H3,(H,31,32)
InChIKeyNKDIZTVBQKSZEC-UHFFFAOYSA-N
XLogP6.26
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-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-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (CID 67026532) is tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The InChIKey is NKDIZTVBQKSZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN6O2/c1-28(2,3)37-27(36)35-13-11-34(12-14-35)26-21-9-10-30-17-19(21)15-24(33-26)22-16-25(31-18-23(22)29)32-20-7-5-4-6-8-20/h9-10,15-18,20H,4-8,11-14H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate has a molecular weight of 567.53 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67026532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).