N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine

C25H25ClFN5O — CID 58998085

IUPACN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine
SMILES[C-]#[N+]CCN(C)C(C)(C)C#Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC
InChIInChI=1S/C25H25ClFN5O/c1-6-33-23-15-22-19(13-17(23)9-10-25(2,3)32(5)12-11-28-4)24(30-16-29-22)31-18-7-8-21(27)20(26)14-18/h7-8,13-16H,6,11-12H2,1-3,5H3,(H,29,30,31)
InChIKeyPUUBZPGKNNLPPG-UHFFFAOYSA-N
MW465.96 g/mol
LogP5.55
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine (PubChem CID 58998085) has the molecular formula C25H25ClFN5O and a molecular weight of 465.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine
PubChem CID58998085
Molecular FormulaC25H25ClFN5O
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine
SMILES[C-]#[N+]CCN(C)C(C)(C)C#Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC
InChIInChI=1S/C25H25ClFN5O/c1-6-33-23-15-22-19(13-17(23)9-10-25(2,3)32(5)12-11-28-4)24(30-16-29-22)31-18-7-8-21(27)20(26)14-18/h7-8,13-16H,6,11-12H2,1-3,5H3,(H,29,30,31)
InChIKeyPUUBZPGKNNLPPG-UHFFFAOYSA-N
XLogP5.55
TPSA54.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine 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

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine
CID 58998108
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-iodoquinazolin-4-amine
CID 147828198
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
CID 58172604
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine (CID 58998085) is N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine is [C-]#[N+]CCN(C)C(C)(C)C#Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine?
The InChIKey is PUUBZPGKNNLPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O/c1-6-33-23-15-22-19(13-17(23)9-10-25(2,3)32(5)12-11-28-4)24(30-16-29-22)31-18-7-8-21(27)20(26)14-18/h7-8,13-16H,6,11-12H2,1-3,5H3,(H,29,30,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine has a molecular weight of 465.96 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine is sourced from PubChem (CID 58998085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).