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

C26H31BrN6O2 — CID 67961628

IUPACethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C26H31BrN6O2/c1-2-35-26(34)33-12-10-32(11-13-33)25-20-8-9-28-16-18(20)14-23(31-25)21-15-24(29-17-22(21)27)30-19-6-4-3-5-7-19/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,29,30)
InChIKeyCIDAFRVANMPNEE-UHFFFAOYSA-N
MW539.48 g/mol
LogP5.48
Rot. Bonds5

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

ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (PubChem CID 67961628) has the molecular formula C26H31BrN6O2 and a molecular weight of 539.48 g/mol. Its IUPAC name is ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
PubChem CID67961628
Molecular FormulaC26H31BrN6O2
Molecular Weight539.48 g/mol
Exact Mass538.17
IUPAC Nameethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C26H31BrN6O2/c1-2-35-26(34)33-12-10-32(11-13-33)25-20-8-9-28-16-18(20)14-23(31-25)21-15-24(29-17-22(21)27)30-19-6-4-3-5-7-19/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,29,30)
InChIKeyCIDAFRVANMPNEE-UHFFFAOYSA-N
XLogP5.48
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate (CID 67961628) is ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1.
What is the InChIKey of ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
The InChIKey is CIDAFRVANMPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN6O2/c1-2-35-26(34)33-12-10-32(11-13-33)25-20-8-9-28-16-18(20)14-23(31-25)21-15-24(29-17-22(21)27)30-19-6-4-3-5-7-19/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,29,30).
What are the key properties of ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate?
ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate has a molecular weight of 539.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67961628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).