N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C118H114BrCl4F7N20O12 — CID 158612353

About N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158612353) has the molecular formula C118H114BrCl4F7N20O12 and a molecular weight of 2359.04 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 158612353
• Molecular Formula: C118H114BrCl4F7N20O12
• Molecular Weight: 2359.04 g/mol
• Exact Mass: 2354.68
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)C1
• InChI: InChI=1S/C24H24BrClN4O2.C24H23Cl2FN4O2.C24H26N4O2.C23H20ClF3N4O4.C23H21F3N4O2/c1-4-15(2)30-9-7-17(8-10-30)32-23-12-18-21(13-22(23)31-3)27-14-28-24(18)29-16-5-6-19(25)20(26)11-16;1-4-14(2)31-9-7-15(8-10-31)33-21-11-16-19(12-20(21)32-3)28-13-29-24(16)30-18-6-5-17(25)22(26)23(18)27;1-4-17(2)28-12-10-19(11-13-28)30-23-14-20-21(15-22(23)29-3)25-16-26-24(20)27-18-8-6-5-7-9-18;1-3-21(32)31-7-6-14(11-31)34-20-9-15-17(10-19(20)33-2)28-12-29-22(15)30-13-4-5-18(16(24)8-13)35-23(25,26)27;1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26/h4-6,11-14,17H,1-2,7-10H2,3H3,(H,27,28,29);4-6,11-13,15H,1-2,7-10H2,3H3,(H,28,29,30);4-9,14-16,19H,1-2,10-13H2,3H3,(H,25,26,27);3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,28,29,30);4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29)
• InChIKey: HWZJTWWYPGDMAJ-UHFFFAOYSA-N
• XLogP: 27.90
• TPSA: 323.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2359.04
LogP ≤ 5	27.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 158612353) is N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=C)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)C1.

What is the InChIKey of N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HWZJTWWYPGDMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O2.C24H23Cl2FN4O2.C24H26N4O2.C23H20ClF3N4O4.C23H21F3N4O2/c1-4-15(2)30-9-7-17(8-10-30)32-23-12-18-21(13-22(23)31-3)27-14-28-24(18)29-16-5-6-19(25)20(26)11-16;1-4-14(2)31-9-7-15(8-10-31)33-21-11-16-19(12-20(21)32-3)28-13-29-24(16)30-18-6-5-17(25)22(26)23(18)27;1-4-17(2)28-12-10-19(11-13-28)30-23-14-20-21(15-22(23)29-3)25-16-26-24(20)27-18-8-6-5-7-9-18;1-3-21(32)31-7-6-14(11-31)34-20-9-15-17(10-19(20)33-2)28-12-29-22(15)30-13-4-5-18(16(24)8-13)35-23(25,26)27;1-4-14(2)30-11-17(12-30)32-21-9-18-19(10-20(21)31-3)27-13-28-22(18)29-16-7-5-15(6-8-16)23(24,25)26/h4-6,11-14,17H,1-2,7-10H2,3H3,(H,27,28,29);4-6,11-13,15H,1-2,7-10H2,3H3,(H,28,29,30);4-9,14-16,19H,1-2,10-13H2,3H3,(H,25,26,27);3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,28,29,30);4-10,13,17H,1-2,11-12H2,3H3,(H,27,28,29).

What are the key properties of N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 2359.04 g/mol, XLogP of 27.90, 35 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-7-methoxy-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxy-N-phenylquinazolin-4-amine;1-[3-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158612353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).