N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide

C26H26BrN5O — CID 10973186

IUPACN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C
InChIInChI=1S/C26H26BrN5O/c1-17(2)32(18(3)4)12-6-9-25(33)30-22-10-11-24-23(14-22)26(19(15-28)16-29-24)31-21-8-5-7-20(27)13-21/h5,7-8,10-11,13-14,16-18H,12H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyOXGRVGJNLBMVAH-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.67
Rot. Bonds6

About N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide

N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (PubChem CID 10973186) has the molecular formula C26H26BrN5O and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
PubChem CID10973186
Molecular FormulaC26H26BrN5O
Molecular Weight504.43 g/mol
Exact Mass503.13
IUPAC NameN-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide
SMILESCC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C
InChIInChI=1S/C26H26BrN5O/c1-17(2)32(18(3)4)12-6-9-25(33)30-22-10-11-24-23(14-22)26(19(15-28)16-29-24)31-21-8-5-7-20(27)13-21/h5,7-8,10-11,13-14,16-18H,12H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyOXGRVGJNLBMVAH-UHFFFAOYSA-N
XLogP5.67
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide 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-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide (CID 10973186) is N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide is CC(C)N(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)C(C)C.
What is the InChIKey of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
The InChIKey is OXGRVGJNLBMVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O/c1-17(2)32(18(3)4)12-6-9-25(33)30-22-10-11-24-23(14-22)26(19(15-28)16-29-24)31-21-8-5-7-20(27)13-21/h5,7-8,10-11,13-14,16-18H,12H2,1-4H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide?
N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide has a molecular weight of 504.43 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]-4-[di(propan-2-yl)amino]but-2-ynamide is sourced from PubChem (CID 10973186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).