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

C74H75Cl2N23O16S — CID 157368307

IUPAC4-[(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
SMILESCC(=O)c1nnc(-c2c[nH]c3ncccc23)o1.CCOC(=O)C(=O)Cl.COC(=O)c1c[nH]c2ncccc12.COc1cc2nc(NCCCC(=O)c3nnc(-c4c[nH]c5ncccc45)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.Cc1ccc(S(=O)(=O)Cl)cc1.NNC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H22N8O4.C12H17N5O2.C11H8N4O2.C9H8N2O2.C8H8N4O.C7H7ClO2S.C4H5ClO3/c1-33-17-9-13-15(10-18(17)34-2)28-23(29-19(13)24)26-8-4-6-16(32)22-31-30-21(35-22)14-11-27-20-12(14)5-3-7-25-20;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-6(16)10-14-15-11(17-10)8-5-13-9-7(8)3-2-4-12-9;1-13-9(12)7-5-11-8-6(7)3-2-4-10-8;9-12-8(13)6-4-11-7-5(6)2-1-3-10-7;1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-4(7)3(5)6/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,25,27)(H3,24,26,28,29);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);2-5H,1H3,(H,12,13);2-5H,1H3,(H,10,11);1-4H,9H2,(H,10,11)(H,12,13);2-5H,1H3;2H2,1H3
InChIKeyBJLJSQLYYOHOKL-UHFFFAOYSA-N
MW1645.53 g/mol
LogP9.40
Rot. Bonds21

About 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

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 (PubChem CID 157368307) has the molecular formula C74H75Cl2N23O16S and a molecular weight of 1645.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID157368307
Molecular FormulaC74H75Cl2N23O16S
Molecular Weight1645.53 g/mol
Exact Mass1643.49
IUPAC Name4-[(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
SMILESCC(=O)c1nnc(-c2c[nH]c3ncccc23)o1.CCOC(=O)C(=O)Cl.COC(=O)c1c[nH]c2ncccc12.COc1cc2nc(NCCCC(=O)c3nnc(-c4c[nH]c5ncccc45)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.Cc1ccc(S(=O)(=O)Cl)cc1.NNC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C23H22N8O4.C12H17N5O2.C11H8N4O2.C9H8N2O2.C8H8N4O.C7H7ClO2S.C4H5ClO3/c1-33-17-9-13-15(10-18(17)34-2)28-23(29-19(13)24)26-8-4-6-16(32)22-31-30-21(35-22)14-11-27-20-12(14)5-3-7-25-20;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-6(16)10-14-15-11(17-10)8-5-13-9-7(8)3-2-4-12-9;1-13-9(12)7-5-11-8-6(7)3-2-4-10-8;9-12-8(13)6-4-11-7-5(6)2-1-3-10-7;1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-4(7)3(5)6/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,25,27)(H3,24,26,28,29);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);2-5H,1H3,(H,12,13);2-5H,1H3,(H,10,11);1-4H,9H2,(H,10,11)(H,12,13);2-5H,1H3;2H2,1H3
InChIKeyBJLJSQLYYOHOKL-UHFFFAOYSA-N
XLogP9.40
TPSA576.23 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.53
LogP ≤ 59.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1nnc(-c2c[nH]c3ncccc23)o1.CCOC(=O)C(=O)Cl.COC(=O)c1c[nH]c2ncccc12.COc1cc2nc(NCCCC(=O)c3nnc(-c4c[nH]c5ncccc45)o3)nc(N)c2cc1OC.COc1cc2nc(NCCN)nc(N)c2cc1OC.Cc1ccc(S(=O)(=O)Cl)cc1.NNC(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 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?
The InChIKey is BJLJSQLYYOHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4.C12H17N5O2.C11H8N4O2.C9H8N2O2.C8H8N4O.C7H7ClO2S.C4H5ClO3/c1-33-17-9-13-15(10-18(17)34-2)28-23(29-19(13)24)26-8-4-6-16(32)22-31-30-21(35-22)14-11-27-20-12(14)5-3-7-25-20;1-18-9-5-7-8(6-10(9)19-2)16-12(15-4-3-13)17-11(7)14;1-6(16)10-14-15-11(17-10)8-5-13-9-7(8)3-2-4-12-9;1-13-9(12)7-5-11-8-6(7)3-2-4-10-8;9-12-8(13)6-4-11-7-5(6)2-1-3-10-7;1-6-2-4-7(5-3-6)11(8,9)10;1-2-8-4(7)3(5)6/h3,5,7,9-11H,4,6,8H2,1-2H3,(H,25,27)(H3,24,26,28,29);5-6H,3-4,13H2,1-2H3,(H3,14,15,16,17);2-5H,1H3,(H,12,13);2-5H,1H3,(H,10,11);1-4H,9H2,(H,10,11)(H,12,13);2-5H,1H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1645.53 g/mol, XLogP of 9.40, 21 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157368307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).