N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide

C25H28N6O — CID 59142799

IUPACN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)C(C)(C)N4CCN(C)CC4)cc23)c1
InChIInChI=1S/C25H28N6O/c1-5-18-7-6-8-19(15-18)28-23-21-16-20(9-10-22(21)26-17-27-23)29-24(32)25(2,3)31-13-11-30(4)12-14-31/h1,6-10,15-17H,11-14H2,2-4H3,(H,29,32)(H,26,27,28)
InChIKeyDMSXQNTZLBISJC-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.32
Rot. Bonds5

About N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide

N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 59142799) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID59142799
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)C(C)(C)N4CCN(C)CC4)cc23)c1
InChIInChI=1S/C25H28N6O/c1-5-18-7-6-8-19(15-18)28-23-21-16-20(9-10-22(21)26-17-27-23)29-24(32)25(2,3)31-13-11-30(4)12-14-31/h1,6-10,15-17H,11-14H2,2-4H3,(H,29,32)(H,26,27,28)
InChIKeyDMSXQNTZLBISJC-UHFFFAOYSA-N
XLogP3.32
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
CID 155806956
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
CID 89320952
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide (CID 59142799) is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)C(C)(C)N4CCN(C)CC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is DMSXQNTZLBISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-5-18-7-6-8-19(15-18)28-23-21-16-20(9-10-22(21)26-17-27-23)29-24(32)25(2,3)31-13-11-30(4)12-14-31/h1,6-10,15-17H,11-14H2,2-4H3,(H,29,32)(H,26,27,28).
What are the key properties of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide?
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 428.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 59142799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).