(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid

C42H45Cl2F2N9O5 — CID 69283746

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)O
InChIInChI=1S/C22H25ClFN5O2.C20H20ClFN4O3/c1-13(22(30)28(2)3)29(4)11-14-9-15-18(10-19(14)31-5)25-12-26-21(15)27-17-8-6-7-16(23)20(17)24;1-11(20(27)28)26(2)9-12-7-13-16(8-17(12)29-3)23-10-24-19(13)25-15-6-4-5-14(21)18(15)22/h6-10,12-13H,11H2,1-5H3,(H,25,26,27);4-8,10-11H,9H2,1-3H3,(H,27,28)(H,23,24,25)/t13-;11-/m11/s1
InChIKeyHNHCWGGKNHSHGS-XOLGZOETSA-N
MW864.78 g/mol
LogP8.16
Rot. Bonds14

About (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid (PubChem CID 69283746) has the molecular formula C42H45Cl2F2N9O5 and a molecular weight of 864.78 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid
PubChem CID69283746
Molecular FormulaC42H45Cl2F2N9O5
Molecular Weight864.78 g/mol
Exact Mass863.29
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)O
InChIInChI=1S/C22H25ClFN5O2.C20H20ClFN4O3/c1-13(22(30)28(2)3)29(4)11-14-9-15-18(10-19(14)31-5)25-12-26-21(15)27-17-8-6-7-16(23)20(17)24;1-11(20(27)28)26(2)9-12-7-13-16(8-17(12)29-3)23-10-24-19(13)25-15-6-4-5-14(21)18(15)22/h6-10,12-13H,11H2,1-5H3,(H,25,26,27);4-8,10-11H,9H2,1-3H3,(H,27,28)(H,23,24,25)/t13-;11-/m11/s1
InChIKeyHNHCWGGKNHSHGS-XOLGZOETSA-N
XLogP8.16
TPSA158.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.78
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid 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 (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid (CID 69283746) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid?
The InChIKey is HNHCWGGKNHSHGS-XOLGZOETSA-N. The full InChI is InChI=1S/C22H25ClFN5O2.C20H20ClFN4O3/c1-13(22(30)28(2)3)29(4)11-14-9-15-18(10-19(14)31-5)25-12-26-21(15)27-17-8-6-7-16(23)20(17)24;1-11(20(27)28)26(2)9-12-7-13-16(8-17(12)29-3)23-10-24-19(13)25-15-6-4-5-14(21)18(15)22/h6-10,12-13H,11H2,1-5H3,(H,25,26,27);4-8,10-11H,9H2,1-3H3,(H,27,28)(H,23,24,25)/t13-;11-/m11/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid has a molecular weight of 864.78 g/mol, XLogP of 8.16, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-N,N-dimethylpropanamide;(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 69283746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).