2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane

C27H24N4O2 — CID 18616769

IUPAC2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2ccccc2n1.C1NCC2OC12
InChIInChI=1S/C23H17N3O.C4H7NO/c1-3-22-25-20-12-8-7-11-19(20)23(26-22)24-17-13-14-21(16(2)15-17)27-18-9-5-4-6-10-18;1-3-4(6-3)2-5-1/h1,4-15H,2H3,(H,24,25,26);3-5H,1-2H2
InChIKeyHQCRUNKRBFXIQP-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.81
Rot. Bonds4

About 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane

2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 18616769) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID18616769
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2ccccc2n1.C1NCC2OC12
InChIInChI=1S/C23H17N3O.C4H7NO/c1-3-22-25-20-12-8-7-11-19(20)23(26-22)24-17-13-14-21(16(2)15-17)27-18-9-5-4-6-10-18;1-3-4(6-3)2-5-1/h1,4-15H,2H3,(H,24,25,26);3-5H,1-2H2
InChIKeyHQCRUNKRBFXIQP-UHFFFAOYSA-N
XLogP4.81
TPSA71.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane 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 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane (CID 18616769) is 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane is C#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2ccccc2n1.C1NCC2OC12.
What is the InChIKey of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is HQCRUNKRBFXIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O.C4H7NO/c1-3-22-25-20-12-8-7-11-19(20)23(26-22)24-17-13-14-21(16(2)15-17)27-18-9-5-4-6-10-18;1-3-4(6-3)2-5-1/h1,4-15H,2H3,(H,24,25,26);3-5H,1-2H2.
What are the key properties of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane?
2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 436.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine;6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 18616769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).