1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol

C123H122BrCl5F3N21O14 — CID 160698052

About 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol

1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol (PubChem CID 160698052) has the molecular formula C123H122BrCl5F3N21O14 and a molecular weight of 2432.62 g/mol. Its IUPAC name is 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol.

Molecular Properties

• Compound Name: 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol
• PubChem CID: 160698052
• Molecular Formula: C123H122BrCl5F3N21O14
• Molecular Weight: 2432.62 g/mol
• Exact Mass: 2427.71
• IUPAC Name: 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol
• SMILES: C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)C1
• InChI: InChI=1S/C27H26ClN5O3.C25H24ClF3N4O3.C25H28N4O3.C24H24Cl2N4O2.C22H20BrClN4O3/c1-4-17(2)33-9-7-19(8-10-33)36-25-12-21-23(13-24(25)34-3)30-15-31-27(21)32-18-5-6-22(28)20(11-18)26-14-29-16-35-26;1-4-15(2)33-9-7-17(8-10-33)35-23-12-18-20(13-22(23)34-3)30-14-31-24(18)32-16-5-6-21(19(26)11-16)36-25(27,28)29;1-4-17(2)29-10-8-20(9-11-29)32-24-13-21-22(14-23(24)31-3)26-16-27-25(21)28-19-7-5-6-18(12-19)15-30;1-4-15(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;1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-16(23)17(24)8-13/h4-6,11-16,19H,1-2,7-10H2,3H3,(H,30,31,32);4-6,11-14,17H,1-2,7-10H2,3H3,(H,30,31,32);4-7,12-14,16,20,30H,1-2,8-11,15H2,3H3,(H,26,27,28);4-6,11-14,17H,1-2,7-10H2,3H3,(H,27,28,29);3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)
• InChIKey: RQGDEKQSABDJFJ-UHFFFAOYSA-N
• XLogP: 28.32
• TPSA: 370.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.62
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol?

The IUPAC name of 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol (CID 160698052) is 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol.

What is the SMILES notation for 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol?

The canonical SMILES for 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol is C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(-c5cnco5)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)CC1.C=CC(=C)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)ncnc3cc2OC)CC1.C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol?

The InChIKey is RQGDEKQSABDJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3.C25H24ClF3N4O3.C25H28N4O3.C24H24Cl2N4O2.C22H20BrClN4O3/c1-4-17(2)33-9-7-19(8-10-33)36-25-12-21-23(13-24(25)34-3)30-15-31-27(21)32-18-5-6-22(28)20(11-18)26-14-29-16-35-26;1-4-15(2)33-9-7-17(8-10-33)35-23-12-18-20(13-22(23)34-3)30-14-31-24(18)32-16-5-6-21(19(26)11-16)36-25(27,28)29;1-4-17(2)29-10-8-20(9-11-29)32-24-13-21-22(14-23(24)31-3)26-16-27-25(21)28-19-7-5-6-18(12-19)15-30;1-4-15(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;1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-16(23)17(24)8-13/h4-6,11-16,19H,1-2,7-10H2,3H3,(H,30,31,32);4-6,11-14,17H,1-2,7-10H2,3H3,(H,30,31,32);4-7,12-14,16,20,30H,1-2,8-11,15H2,3H3,(H,26,27,28);4-6,11-14,17H,1-2,7-10H2,3H3,(H,27,28,29);3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27).

What are the key properties of 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol?

1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol has a molecular weight of 2432.62 g/mol, XLogP of 28.32, 37 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-bromo-3-chloroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[4-chloro-3-(1,3-oxazol-5-yl)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-[3-chloro-4-(trifluoromethoxy)phenyl]-7-methoxyquinazolin-4-amine;6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-N-(3,4-dichlorophenyl)-7-methoxyquinazolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 160698052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).