(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide

C44H47Cl2F2N9O7 — CID 87766020

IUPAC(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide
SMILESCOCC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(=O)O
InChIInChI=1S/C22H23ClFN5O3.C22H24ClFN4O4/c1-13(25-7-8-31-2)22(30)26-11-14-9-15-18(10-19(14)32-3)27-12-28-21(15)29-17-6-4-5-16(23)20(17)24;1-13(22(29)30)28(7-8-31-2)11-14-9-15-18(10-19(14)32-3)25-12-26-21(15)27-17-6-4-5-16(23)20(17)24/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,30)(H,27,28,29);4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,29,30)(H,25,26,27)/b25-13+;/t;13-/m.0/s1
InChIKeyQWSIRRBABDKPLS-UGFQJQKLSA-N
MW922.82 g/mol
LogP7.99
Rot. Bonds19

About (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide (PubChem CID 87766020) has the molecular formula C44H47Cl2F2N9O7 and a molecular weight of 922.82 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide
PubChem CID87766020
Molecular FormulaC44H47Cl2F2N9O7
Molecular Weight922.82 g/mol
Exact Mass921.29
IUPAC Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide
SMILESCOCC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(=O)O
InChIInChI=1S/C22H23ClFN5O3.C22H24ClFN4O4/c1-13(25-7-8-31-2)22(30)26-11-14-9-15-18(10-19(14)32-3)27-12-28-21(15)29-17-6-4-5-16(23)20(17)24;1-13(22(29)30)28(7-8-31-2)11-14-9-15-18(10-19(14)32-3)25-12-26-21(15)27-17-6-4-5-16(23)20(17)24/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,30)(H,27,28,29);4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,29,30)(H,25,26,27)/b25-13+;/t;13-/m.0/s1
InChIKeyQWSIRRBABDKPLS-UGFQJQKLSA-N
XLogP7.99
TPSA194.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.82
LogP ≤ 57.99
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 (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide 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 (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide (CID 87766020) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide is COCC/N=C(\C)C(=O)NCc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide?
The InChIKey is QWSIRRBABDKPLS-UGFQJQKLSA-N. The full InChI is InChI=1S/C22H23ClFN5O3.C22H24ClFN4O4/c1-13(25-7-8-31-2)22(30)26-11-14-9-15-18(10-19(14)32-3)27-12-28-21(15)29-17-6-4-5-16(23)20(17)24;1-13(22(29)30)28(7-8-31-2)11-14-9-15-18(10-19(14)32-3)25-12-26-21(15)27-17-6-4-5-16(23)20(17)24/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,26,30)(H,27,28,29);4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,29,30)(H,25,26,27)/b25-13+;/t;13-/m.0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide?
(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide has a molecular weight of 922.82 g/mol, XLogP of 7.99, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-(2-methoxyethyl)amino]propanoic acid;N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(2-methoxyethylimino)propanamide is sourced from PubChem (CID 87766020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).