butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate

C25H27N5O3 — CID 175978668

IUPACbutyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(Oc2ccc(C#Cc3cnc(NC)c4cnc(N)cc34)cc2)C1
InChIInChI=1S/C25H27N5O3/c1-3-4-11-32-25(31)30-15-20(16-30)33-19-9-6-17(7-10-19)5-8-18-13-29-24(27-2)22-14-28-23(26)12-21(18)22/h6-7,9-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyOGTYJRDUVDUFQP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.65
Rot. Bonds6

About butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate

butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate (PubChem CID 175978668) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate
PubChem CID175978668
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namebutyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(Oc2ccc(C#Cc3cnc(NC)c4cnc(N)cc34)cc2)C1
InChIInChI=1S/C25H27N5O3/c1-3-4-11-32-25(31)30-15-20(16-30)33-19-9-6-17(7-10-19)5-8-18-13-29-24(27-2)22-14-28-23(26)12-21(18)22/h6-7,9-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H2,26,28)(H,27,29)
InChIKeyOGTYJRDUVDUFQP-UHFFFAOYSA-N
XLogP3.65
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate?
The IUPAC name of butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate (CID 175978668) is butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate?
The canonical SMILES for butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate is CCCCOC(=O)N1CC(Oc2ccc(C#Cc3cnc(NC)c4cnc(N)cc34)cc2)C1.
What is the InChIKey of butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate?
The InChIKey is OGTYJRDUVDUFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-4-11-32-25(31)30-15-20(16-30)33-19-9-6-17(7-10-19)5-8-18-13-29-24(27-2)22-14-28-23(26)12-21(18)22/h6-7,9-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H2,26,28)(H,27,29).
What are the key properties of butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate?
butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[2-[6-amino-1-(methylamino)-2,7-naphthyridin-4-yl]ethynyl]phenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 175978668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).