bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride

C137H138Cl2N38O23S — CID 159939272

IUPACbis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride
SMILESCOc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(C)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)s3)nc(N)c2cc1OC.Cl.Cl
InChIInChI=1S/2C24H23N7O4.C23H24N6O4.2C22H22N6O4.C22H22N6O3S.2ClH/c2*1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-13-6-4-7-14(10-13)21-28-29-22(33-21)17(30)8-5-9-25-23-26-16-12-19(32-3)18(31-2)11-15(16)20(24)27-23;3*1-30-17-11-14-15(12-18(17)31-2)25-22(26-19(14)23)24-10-6-9-16(29)21-28-27-20(32-21)13-7-4-3-5-8-13;;/h2*3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);4,6-7,10-12H,5,8-9H2,1-3H3,(H3,24,25,26,27);3*3-5,7-8,11-12H,6,9-10H2,1-2H3,(H3,23,24,25,26);2*1H
InChIKeyIZGYPGGZJVFRPP-UHFFFAOYSA-N
MW2787.83 g/mol
LogP22.71
Rot. Bonds54

About bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride

bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride (PubChem CID 159939272) has the molecular formula C137H138Cl2N38O23S and a molecular weight of 2787.83 g/mol. Its IUPAC name is bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Namebis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride
PubChem CID159939272
Molecular FormulaC137H138Cl2N38O23S
Molecular Weight2787.83 g/mol
Exact Mass2784.99
IUPAC Namebis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride
SMILESCOc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(C)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)s3)nc(N)c2cc1OC.Cl.Cl
InChIInChI=1S/2C24H23N7O4.C23H24N6O4.2C22H22N6O4.C22H22N6O3S.2ClH/c2*1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-13-6-4-7-14(10-13)21-28-29-22(33-21)17(30)8-5-9-25-23-26-16-12-19(32-3)18(31-2)11-15(16)20(24)27-23;3*1-30-17-11-14-15(12-18(17)31-2)25-22(26-19(14)23)24-10-6-9-16(29)21-28-27-20(32-21)13-7-4-3-5-8-13;;/h2*3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);4,6-7,10-12H,5,8-9H2,1-3H3,(H3,24,25,26,27);3*3-5,7-8,11-12H,6,9-10H2,1-2H3,(H3,23,24,25,26);2*1H
InChIKeyIZGYPGGZJVFRPP-UHFFFAOYSA-N
XLogP22.71
TPSA848.12 Ų
H-Bond Donors14
H-Bond Acceptors60
Rotatable Bonds54
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002787.83
LogP ≤ 522.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride?
The IUPAC name of bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride (CID 159939272) is bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride?
The canonical SMILES for bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride is COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(C)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4ccccc4)s3)nc(N)c2cc1OC.Cl.Cl.
What is the InChIKey of bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride?
The InChIKey is IZGYPGGZJVFRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23N7O4.C23H24N6O4.2C22H22N6O4.C22H22N6O3S.2ClH/c2*1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-13-6-4-7-14(10-13)21-28-29-22(33-21)17(30)8-5-9-25-23-26-16-12-19(32-3)18(31-2)11-15(16)20(24)27-23;3*1-30-17-11-14-15(12-18(17)31-2)25-22(26-19(14)23)24-10-6-9-16(29)21-28-27-20(32-21)13-7-4-3-5-8-13;;/h2*3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);4,6-7,10-12H,5,8-9H2,1-3H3,(H3,24,25,26,27);3*3-5,7-8,11-12H,6,9-10H2,1-2H3,(H3,23,24,25,26);2*1H.
What are the key properties of bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride?
bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride has a molecular weight of 2787.83 g/mol, XLogP of 22.71, 54 rotatable bonds, 14 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;bis(4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one);4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 159939272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).