4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid

C27H25N5O3S — CID 172600003

IUPAC4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
SMILESCN1CCN(c2ccc(C#Cc3nccc4cnc(Nc5ccc(S(=O)(=O)O)cc5)cc34)cc2)CC1
InChIInChI=1S/C27H25N5O3S/c1-31-14-16-32(17-15-31)23-7-2-20(3-8-23)4-11-26-25-18-27(29-19-21(25)12-13-28-26)30-22-5-9-24(10-6-22)36(33,34)35/h2-3,5-10,12-13,18-19H,14-17H2,1H3,(H,29,30)(H,33,34,35)
InChIKeyJCZWMFGXNUTEJY-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.77
Rot. Bonds4

About 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid

4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid (PubChem CID 172600003) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
PubChem CID172600003
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
SMILESCN1CCN(c2ccc(C#Cc3nccc4cnc(Nc5ccc(S(=O)(=O)O)cc5)cc34)cc2)CC1
InChIInChI=1S/C27H25N5O3S/c1-31-14-16-32(17-15-31)23-7-2-20(3-8-23)4-11-26-25-18-27(29-19-21(25)12-13-28-26)30-22-5-9-24(10-6-22)36(33,34)35/h2-3,5-10,12-13,18-19H,14-17H2,1H3,(H,29,30)(H,33,34,35)
InChIKeyJCZWMFGXNUTEJY-UHFFFAOYSA-N
XLogP3.77
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid (CID 172600003) is 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid is CN1CCN(c2ccc(C#Cc3nccc4cnc(Nc5ccc(S(=O)(=O)O)cc5)cc34)cc2)CC1.
What is the InChIKey of 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid?
The InChIKey is JCZWMFGXNUTEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-31-14-16-32(17-15-31)23-7-2-20(3-8-23)4-11-26-25-18-27(29-19-21(25)12-13-28-26)30-22-5-9-24(10-6-22)36(33,34)35/h2-3,5-10,12-13,18-19H,14-17H2,1H3,(H,29,30)(H,33,34,35).
What are the key properties of 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid?
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid has a molecular weight of 499.60 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 172600003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).