4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide

C56H59ClF3N15O13 — CID 159243350

IUPAC4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)c1nnc(-c2cccc(F)c2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.NNC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN6O4.C12H17N5O2.C11H9FN2O3.C7H7FN2O.C4H5ClO3/c1-31-17-10-14-15(11-18(17)32-2)26-22(27-19(14)24)25-8-4-7-16(30)21-29-28-20(33-21)12-5-3-6-13(23)9-12;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-2-16-11(15)10-14-13-9(17-10)7-4-3-5-8(12)6-7;8-6-3-1-2-5(4-6)7(11)10-9;1-2-8-4(7)3(5)6/h3,5-6,9-11H,4,7-8H2,1-2H3,(H3,24,25,26,27);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);3-6H,2H2,1H3;1-4H,9H2,(H,10,11);2H2,1H3
InChIKeyKUJHAGQZQOJHST-UHFFFAOYSA-N
MW1242.63 g/mol
LogP6.89
Rot. Bonds20

About 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide

4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide (PubChem CID 159243350) has the molecular formula C56H59ClF3N15O13 and a molecular weight of 1242.63 g/mol. Its IUPAC name is 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide.

Molecular Properties

Compound Name4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide
PubChem CID159243350
Molecular FormulaC56H59ClF3N15O13
Molecular Weight1242.63 g/mol
Exact Mass1241.41
IUPAC Name4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)c1nnc(-c2cccc(F)c2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.NNC(=O)c1cccc(F)c1
InChIInChI=1S/C22H21FN6O4.C12H17N5O2.C11H9FN2O3.C7H7FN2O.C4H5ClO3/c1-31-17-10-14-15(11-18(17)32-2)26-22(27-19(14)24)25-8-4-7-16(30)21-29-28-20(33-21)12-5-3-6-13(23)9-12;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-2-16-11(15)10-14-13-9(17-10)7-4-3-5-8(12)6-7;8-6-3-1-2-5(4-6)7(11)10-9;1-2-8-4(7)3(5)6/h3,5-6,9-11H,4,7-8H2,1-2H3,(H3,24,25,26,27);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);3-6H,2H2,1H3;1-4H,9H2,(H,10,11);2H2,1H3
InChIKeyKUJHAGQZQOJHST-UHFFFAOYSA-N
XLogP6.89
TPSA410.30 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001242.63
LogP ≤ 56.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide with MolForge

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Related Compounds

2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 161164475
4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;4-methylbenzenesulfonyl chloride;methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate;1H-pyrrolo[2,3-b]pyridine-3-carbohydrazide;1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]ethanone
CID 157368307
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 135134604
2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;2-chloro-6,7-dimethoxyquinazolin-4-amine;ethane-1,2-diamine
CID 158035672
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
CID 3049725
N-(5-chloro-2-methoxyphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392529
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,4-dimethylbenzamide
CID 43971837
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43971804
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
3-bromo-N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43971814

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide?
The IUPAC name of 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide (CID 159243350) is 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide.
What is the SMILES notation for 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide?
The canonical SMILES for 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide is CCOC(=O)C(=O)Cl.CCOC(=O)c1nnc(-c2cccc(F)c2)o1.COc1cc2nc(NCCCC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.NNC(=O)c1cccc(F)c1.
What is the InChIKey of 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide?
The InChIKey is KUJHAGQZQOJHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4.C12H17N5O2.C11H9FN2O3.C7H7FN2O.C4H5ClO3/c1-31-17-10-14-15(11-18(17)32-2)26-22(27-19(14)24)25-8-4-7-16(30)21-29-28-20(33-21)12-5-3-6-13(23)9-12;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-2-16-11(15)10-14-13-9(17-10)7-4-3-5-8(12)6-7;8-6-3-1-2-5(4-6)7(11)10-9;1-2-8-4(7)3(5)6/h3,5-6,9-11H,4,7-8H2,1-2H3,(H3,24,25,26,27);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);3-6H,2H2,1H3;1-4H,9H2,(H,10,11);2H2,1H3.
What are the key properties of 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide?
4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide has a molecular weight of 1242.63 g/mol, XLogP of 6.89, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide is sourced from PubChem (CID 159243350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).