N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide

C21H20FN7O4 — CID 135134754

IUPACN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC
InChIInChI=1S/C21H20FN7O4/c1-31-15-9-13-14(10-16(15)32-2)26-21(27-17(13)23)25-7-6-24-18(30)20-29-28-19(33-20)11-4-3-5-12(22)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,24,30)(H3,23,25,26,27)
InChIKeyARSVMFTWZIBDFE-UHFFFAOYSA-N
MW453.43 g/mol
LogP2.26
Rot. Bonds8

About N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134754) has the molecular formula C21H20FN7O4 and a molecular weight of 453.43 g/mol. Its IUPAC name is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID135134754
Molecular FormulaC21H20FN7O4
Molecular Weight453.43 g/mol
Exact Mass453.16
IUPAC NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC
InChIInChI=1S/C21H20FN7O4/c1-31-15-9-13-14(10-16(15)32-2)26-21(27-17(13)23)25-7-6-24-18(30)20-29-28-19(33-20)11-4-3-5-12(22)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,24,30)(H3,23,25,26,27)
InChIKeyARSVMFTWZIBDFE-UHFFFAOYSA-N
XLogP2.26
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 135134754) is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(NCCNC(=O)c3nnc(-c4cccc(F)c4)o3)nc(N)c2cc1OC.
What is the InChIKey of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is ARSVMFTWZIBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O4/c1-31-15-9-13-14(10-16(15)32-2)26-21(27-17(13)23)25-7-6-24-18(30)20-29-28-19(33-20)11-4-3-5-12(22)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,24,30)(H3,23,25,26,27).
What are the key properties of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 453.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).