1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C23H23BrN4O3 — CID 25128049

IUPAC1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C23H23BrN4O3/c1-3-22(29)28-9-7-17(8-10-28)31-21-12-18-19(13-20(21)30-2)25-14-26-23(18)27-16-6-4-5-15(24)11-16/h3-6,11-14,17H,1,7-10H2,2H3,(H,25,26,27)
InChIKeyCVUXUHKUTXXYBR-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.70
Rot. Bonds6

About 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 25128049) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID25128049
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1
InChIInChI=1S/C23H23BrN4O3/c1-3-22(29)28-9-7-17(8-10-28)31-21-12-18-19(13-20(21)30-2)25-14-26-23(18)27-16-6-4-5-15(24)11-16/h3-6,11-14,17H,1,7-10H2,2H3,(H,25,26,27)
InChIKeyCVUXUHKUTXXYBR-UHFFFAOYSA-N
XLogP4.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
1-[4-[7-methoxy-4-(quinolin-6-ylamino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487866
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 152812807
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(4-chloro-2-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404847
1-[4-[4-(3-chloro-4-pyridin-4-yloxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155748259
1-[4-[4-[5-(4-fluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166086373
1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487594
1-[4-[7-methoxy-4-[2-methoxy-5-(2,3,4,5,6-pentafluorophenyl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167216070
1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166086283

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 25128049) is 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is CVUXUHKUTXXYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-3-22(29)28-9-7-17(8-10-28)31-21-12-18-19(13-20(21)30-2)25-14-26-23(18)27-16-6-4-5-15(24)11-16/h3-6,11-14,17H,1,7-10H2,2H3,(H,25,26,27).
What are the key properties of 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 483.37 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25128049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).