7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine

C22H22Cl2N6O3 — CID 71085596

IUPAC7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1nc(CCCCN)no1
InChIInChI=1S/C22H22Cl2N6O3/c1-31-18-9-14-17(26-12-27-22(14)28-13-5-6-15(23)16(24)8-13)10-19(18)32-11-21-29-20(30-33-21)4-2-3-7-25/h5-6,8-10,12H,2-4,7,11,25H2,1H3,(H,26,27,28)
InChIKeyRMOSMVIGXXMVPF-UHFFFAOYSA-N
MW489.36 g/mol
LogP4.93
Rot. Bonds10

About 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine

7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine (PubChem CID 71085596) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
PubChem CID71085596
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1nc(CCCCN)no1
InChIInChI=1S/C22H22Cl2N6O3/c1-31-18-9-14-17(26-12-27-22(14)28-13-5-6-15(23)16(24)8-13)10-19(18)32-11-21-29-20(30-33-21)4-2-3-7-25/h5-6,8-10,12H,2-4,7,11,25H2,1H3,(H,26,27,28)
InChIKeyRMOSMVIGXXMVPF-UHFFFAOYSA-N
XLogP4.93
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-6-methoxy-7-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methoxy]quinazolin-4-amine
CID 76614830
7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
N-(3,4-dichlorophenyl)-7-[[5-(1-ethylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]methoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838733
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
2-[4-[[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,3-thiazol-2-yl]ethylsulfanylmethylazanide
CID 142852286
N-(4-chloro-3-methylphenyl)-6-methoxy-7-[(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)methoxy]quinazolin-4-amine
CID 70946752
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine (CID 71085596) is 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1nc(CCCCN)no1.
What is the InChIKey of 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine?
The InChIKey is RMOSMVIGXXMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c1-31-18-9-14-17(26-12-27-22(14)28-13-5-6-15(23)16(24)8-13)10-19(18)32-11-21-29-20(30-33-21)4-2-3-7-25/h5-6,8-10,12H,2-4,7,11,25H2,1H3,(H,26,27,28).
What are the key properties of 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine?
7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine has a molecular weight of 489.36 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-aminobutyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 71085596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).