N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide

C22H23N5O2 — CID 25019083

IUPACN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide
SMILESC#Cc1cc2cnc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)nc2cc1OC
InChIInChI=1S/C22H23N5O2/c1-6-16-9-17-12-23-22(26-20(17)11-21(16)29-5)25-19-8-15(13-27(3)4)7-18(10-19)24-14(2)28/h1,7-12H,13H2,2-5H3,(H,24,28)(H,23,25,26)
InChIKeyPLHULERUKZOYKY-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.38
Rot. Bonds6

About N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide

N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide (PubChem CID 25019083) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide
PubChem CID25019083
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide
SMILESC#Cc1cc2cnc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)nc2cc1OC
InChIInChI=1S/C22H23N5O2/c1-6-16-9-17-12-23-22(26-20(17)11-21(16)29-5)25-19-8-15(13-27(3)4)7-18(10-19)24-14(2)28/h1,7-12H,13H2,2-5H3,(H,24,28)(H,23,25,26)
InChIKeyPLHULERUKZOYKY-UHFFFAOYSA-N
XLogP3.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide 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-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide (CID 25019083) is N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide is C#Cc1cc2cnc(Nc3cc(CN(C)C)cc(NC(C)=O)c3)nc2cc1OC.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide?
The InChIKey is PLHULERUKZOYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-6-16-9-17-12-23-22(26-20(17)11-21(16)29-5)25-19-8-15(13-27(3)4)7-18(10-19)24-14(2)28/h1,7-12H,13H2,2-5H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide?
N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-[(6-ethynyl-7-methoxyquinazolin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 25019083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).