tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate

C25H27ClF2N4O4 — CID 166539939

IUPACtert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3)c2cc1C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H27ClF2N4O4/c1-24(2,3)36-23(33)32-11-25(4,12-32)16-9-15-18(10-20(16)34-5)29-13-30-21(15)31-14-6-7-19(17(26)8-14)35-22(27)28/h6-10,13,22H,11-12H2,1-5H3,(H,29,30,31)
InChIKeyABZBJAWCNSWJJI-UHFFFAOYSA-N
MW520.96 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate (PubChem CID 166539939) has the molecular formula C25H27ClF2N4O4 and a molecular weight of 520.96 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate
PubChem CID166539939
Molecular FormulaC25H27ClF2N4O4
Molecular Weight520.96 g/mol
Exact Mass520.17
IUPAC Nametert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3)c2cc1C1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H27ClF2N4O4/c1-24(2,3)36-23(33)32-11-25(4,12-32)16-9-15-18(10-20(16)34-5)29-13-30-21(15)31-14-6-7-19(17(26)8-14)35-22(27)28/h6-10,13,22H,11-12H2,1-5H3,(H,29,30,31)
InChIKeyABZBJAWCNSWJJI-UHFFFAOYSA-N
XLogP6.15
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate 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-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidin-1-yl]prop-2-en-1-one
CID 166539123
tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)-3-methoxyazetidine-1-carboxylate
CID 164596786
tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
CID 69491695
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 60596124
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166540084
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate (CID 166539939) is tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate is COc1cc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3)c2cc1C1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate?
The InChIKey is ABZBJAWCNSWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O4/c1-24(2,3)36-23(33)32-11-25(4,12-32)16-9-15-18(10-20(16)34-5)29-13-30-21(15)31-14-6-7-19(17(26)8-14)35-22(27)28/h6-10,13,22H,11-12H2,1-5H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate has a molecular weight of 520.96 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-chloro-4-(difluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 166539939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).