2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide

C42H37Cl2F2N11O5 — CID 69282891

IUPAC2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCC#N)CC(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C=N/CCC#N
InChIInChI=1S/C21H18ClFN6O2.C21H19ClFN5O3/c1-31-18-9-17-14(8-13(18)10-26-19(30)11-25-7-3-6-24)21(28-12-27-17)29-16-5-2-4-15(22)20(16)23;1-31-18-9-17-14(8-13(18)10-28(7-3-6-24)11-19(29)30)21(26-12-25-17)27-16-5-2-4-15(22)20(16)23/h2,4-5,8-9,11-12H,3,7,10H2,1H3,(H,26,30)(H,27,28,29);2,4-5,8-9,12H,3,7,10-11H2,1H3,(H,29,30)(H,25,26,27)/b25-11+;
InChIKeyDXZVXIPXUOXTGR-ZRASAZTRSA-N
MW884.73 g/mol
LogP7.75
Rot. Bonds17

About 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide

2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide (PubChem CID 69282891) has the molecular formula C42H37Cl2F2N11O5 and a molecular weight of 884.73 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide
PubChem CID69282891
Molecular FormulaC42H37Cl2F2N11O5
Molecular Weight884.73 g/mol
Exact Mass883.23
IUPAC Name2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCC#N)CC(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C=N/CCC#N
InChIInChI=1S/C21H18ClFN6O2.C21H19ClFN5O3/c1-31-18-9-17-14(8-13(18)10-26-19(30)11-25-7-3-6-24)21(28-12-27-17)29-16-5-2-4-15(22)20(16)23;1-31-18-9-17-14(8-13(18)10-28(7-3-6-24)11-19(29)30)21(26-12-25-17)27-16-5-2-4-15(22)20(16)23/h2,4-5,8-9,11-12H,3,7,10H2,1H3,(H,26,30)(H,27,28,29);2,4-5,8-9,12H,3,7,10-11H2,1H3,(H,29,30)(H,25,26,27)/b25-11+;
InChIKeyDXZVXIPXUOXTGR-ZRASAZTRSA-N
XLogP7.75
TPSA223.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.73
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide?
The IUPAC name of 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide (CID 69282891) is 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide?
The canonical SMILES for 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCC#N)CC(=O)O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC(=O)/C=N/CCC#N.
What is the InChIKey of 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide?
The InChIKey is DXZVXIPXUOXTGR-ZRASAZTRSA-N. The full InChI is InChI=1S/C21H18ClFN6O2.C21H19ClFN5O3/c1-31-18-9-17-14(8-13(18)10-26-19(30)11-25-7-3-6-24)21(28-12-27-17)29-16-5-2-4-15(22)20(16)23;1-31-18-9-17-14(8-13(18)10-28(7-3-6-24)11-19(29)30)21(26-12-25-17)27-16-5-2-4-15(22)20(16)23/h2,4-5,8-9,11-12H,3,7,10H2,1H3,(H,26,30)(H,27,28,29);2,4-5,8-9,12H,3,7,10-11H2,1H3,(H,29,30)(H,25,26,27)/b25-11+;.
What are the key properties of 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide?
2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide has a molecular weight of 884.73 g/mol, XLogP of 7.75, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-cyanoethyl)amino]acetic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-cyanoethylimino)acetamide is sourced from PubChem (CID 69282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).