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

C22H21N7O4 — CID 135134620

IUPACN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(N3CC(NC(=O)c4nnc(-c5ccccc5)o4)C3)nc(N)c2cc1OC
InChIInChI=1S/C22H21N7O4/c1-31-16-8-14-15(9-17(16)32-2)25-22(26-18(14)23)29-10-13(11-29)24-19(30)21-28-27-20(33-21)12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,24,30)(H2,23,25,26)
InChIKeyWTJWASQHKSZZLE-UHFFFAOYSA-N
MW447.46 g/mol
LogP1.90
Rot. Bonds6

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

N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134620) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID135134620
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC NameN-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(N3CC(NC(=O)c4nnc(-c5ccccc5)o4)C3)nc(N)c2cc1OC
InChIInChI=1S/C22H21N7O4/c1-31-16-8-14-15(9-17(16)32-2)25-22(26-18(14)23)29-10-13(11-29)24-19(30)21-28-27-20(33-21)12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,24,30)(H2,23,25,26)
InChIKeyWTJWASQHKSZZLE-UHFFFAOYSA-N
XLogP1.90
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (CID 135134620) is N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(N3CC(NC(=O)c4nnc(-c5ccccc5)o4)C3)nc(N)c2cc1OC.
What is the InChIKey of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is WTJWASQHKSZZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-31-16-8-14-15(9-17(16)32-2)25-22(26-18(14)23)29-10-13(11-29)24-19(30)21-28-27-20(33-21)12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,24,30)(H2,23,25,26).
What are the key properties of N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)azetidin-3-yl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).