N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide

C30H23N5O2 — CID 58191965

IUPACN-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIInChI=1S/C30H23N5O2/c1-2-20-6-5-7-23(16-20)34-29-25-17-24(14-15-27(25)32-19-33-29)37-18-21-10-12-22(13-11-21)30(36)35-28-9-4-3-8-26(28)31/h1,3-17,19H,18,31H2,(H,35,36)(H,32,33,34)
InChIKeySEVGOOROBLVJGK-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.77
Rot. Bonds7

About N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide

N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide (PubChem CID 58191965) has the molecular formula C30H23N5O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide
PubChem CID58191965
Molecular FormulaC30H23N5O2
Molecular Weight485.55 g/mol
Exact Mass485.19
IUPAC NameN-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1
InChIInChI=1S/C30H23N5O2/c1-2-20-6-5-7-23(16-20)34-29-25-17-24(14-15-27(25)32-19-33-29)37-18-21-10-12-22(13-11-21)30(36)35-28-9-4-3-8-26(28)31/h1,3-17,19H,18,31H2,(H,35,36)(H,32,33,34)
InChIKeySEVGOOROBLVJGK-UHFFFAOYSA-N
XLogP5.77
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide 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 N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide (CID 58191965) is N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide is C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide?
The InChIKey is SEVGOOROBLVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2/c1-2-20-6-5-7-23(16-20)34-29-25-17-24(14-15-27(25)32-19-33-29)37-18-21-10-12-22(13-11-21)30(36)35-28-9-4-3-8-26(28)31/h1,3-17,19H,18,31H2,(H,35,36)(H,32,33,34).
What are the key properties of N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide?
N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide has a molecular weight of 485.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-(3-ethynylanilino)quinazolin-6-yl]oxymethyl]benzamide is sourced from PubChem (CID 58191965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).