7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine

C21H26FI2N4O2- — CID 163674533

IUPAC7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3=CC([I-]I)C(F)C=C3)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C21H26FI2N4O2/c1-28(2)8-4-5-9-30-20-12-18-15(11-19(20)29-3)21(26-13-25-18)27-14-6-7-16(22)17(10-14)24-23/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3,(H,25,26,27)/q-1
InChIKeyWTIYUNORPDLPHJ-UHFFFAOYSA-N
MW639.27 g/mol
LogP1.37
Rot. Bonds10

About 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine

7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine (PubChem CID 163674533) has the molecular formula C21H26FI2N4O2- and a molecular weight of 639.27 g/mol. Its IUPAC name is 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine
PubChem CID163674533
Molecular FormulaC21H26FI2N4O2-
Molecular Weight639.27 g/mol
Exact Mass639.01
IUPAC Name7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3=CC([I-]I)C(F)C=C3)ncnc2cc1OCCCCN(C)C
InChIInChI=1S/C21H26FI2N4O2/c1-28(2)8-4-5-9-30-20-12-18-15(11-19(20)29-3)21(26-13-25-18)27-14-6-7-16(22)17(10-14)24-23/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3,(H,25,26,27)/q-1
InChIKeyWTIYUNORPDLPHJ-UHFFFAOYSA-N
XLogP1.37
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
6-[3-(dimethylamino)propoxy]-N,N-difluoro-7-methoxyquinazolin-4-amine
CID 87867120
N-(5-bromo-7-fluorocyclohepta-1,4,6-trien-1-yl)-7-[4-[ethyl(methyl)amino]butoxy]-6-methoxyquinazolin-4-amine
CID 155237932
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]-4-methoxybenzenesulfonamide
CID 10204016
6-[2-(dimethylamino)ethoxy]-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 141159368
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
2-bromo-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11704732
7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine
CID 91368379
6-methoxy-7-(2-methoxyethoxy)-N-(2,3,5-trimethoxyphenyl)quinazolin-4-amine
CID 11517241

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine (CID 163674533) is 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine is COc1cc2c(NC3=CC([I-]I)C(F)C=C3)ncnc2cc1OCCCCN(C)C.
What is the InChIKey of 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine?
The InChIKey is WTIYUNORPDLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FI2N4O2/c1-28(2)8-4-5-9-30-20-12-18-15(11-19(20)29-3)21(26-13-25-18)27-14-6-7-16(22)17(10-14)24-23/h6-7,10-13,16-17H,4-5,8-9H2,1-3H3,(H,25,26,27)/q-1.
What are the key properties of 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine?
7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine has a molecular weight of 639.27 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)butoxy]-N-(4-fluoro-3-iodoiodanuidylcyclohexa-1,5-dien-1-yl)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 163674533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).