N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide

C29H36N6O — CID 44599638

IUPACN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CCN(C(CCC)CCC)CC4)cc23)c1
InChIInChI=1S/C29H36N6O/c1-4-8-25(9-5-2)35-16-14-34(15-17-35)20-28(36)32-24-12-13-27-26(19-24)29(31-21-30-27)33-23-11-7-10-22(6-3)18-23/h3,7,10-13,18-19,21,25H,4-5,8-9,14-17,20H2,1-2H3,(H,32,36)(H,30,31,33)
InChIKeyJFCCEKQARDDEJU-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.88
Rot. Bonds10

About N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide

N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide (PubChem CID 44599638) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
PubChem CID44599638
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CCN(C(CCC)CCC)CC4)cc23)c1
InChIInChI=1S/C29H36N6O/c1-4-8-25(9-5-2)35-16-14-34(15-17-35)20-28(36)32-24-12-13-27-26(19-24)29(31-21-30-27)33-23-11-7-10-22(6-3)18-23/h3,7,10-13,18-19,21,25H,4-5,8-9,14-17,20H2,1-2H3,(H,32,36)(H,30,31,33)
InChIKeyJFCCEKQARDDEJU-UHFFFAOYSA-N
XLogP4.88
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.88
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-(4-heptan-4-ylpiperazin-1-yl)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-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide (CID 44599638) is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CCN(C(CCC)CCC)CC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide?
The InChIKey is JFCCEKQARDDEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-4-8-25(9-5-2)35-16-14-34(15-17-35)20-28(36)32-24-12-13-27-26(19-24)29(31-21-30-27)33-23-11-7-10-22(6-3)18-23/h3,7,10-13,18-19,21,25H,4-5,8-9,14-17,20H2,1-2H3,(H,32,36)(H,30,31,33).
What are the key properties of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide?
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide has a molecular weight of 484.65 g/mol, XLogP of 4.88, 10 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-(4-heptan-4-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 44599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).