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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol

C127H126BrCl3F3N23O14 — CID 157365460

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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol (PubChem CID 157365460) has the molecular formula C127H126BrCl3F3N23O14 and a molecular weight of 2441.81 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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol
• PubChem CID: 157365460
• Molecular Formula: C127H126BrCl3F3N23O14
• Molecular Weight: 2441.81 g/mol
• Exact Mass: 2437.81
• 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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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(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.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc2cnn(C)c12
• InChI: InChI=1S/C28H28N6O2.C27H26ClN5O3.C25H24ClF3N4O3.C25H28N4O3.C22H20BrClN4O3/c1-6-18(2)34-12-10-20(11-13-34)36-26-14-21-23(15-25(26)35-5)30-17-24(29-3)27(21)32-22-9-7-8-19-16-31-33(4)28(19)22;1-4-17(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;1-3-21(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/h6-9,14-17,20H,1-2,10-13H2,4-5H3,(H,30,32);4-6,11-16,19H,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);3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)
• InChIKey: BJCWXHSIBYCRPW-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 379.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.81
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol (CID 157365460) 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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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(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.[C-]#[N+]c1cnc2cc(OC)c(OC3CCN(C(=C)C=C)CC3)cc2c1Nc1cccc2cnn(C)c12.

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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-4-amine;[3-[[6-(1-buta-1,3-dien-2-ylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]phenyl]methanol?

The InChIKey is BJCWXHSIBYCRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H26ClN5O3.C25H24ClF3N4O3.C25H28N4O3.C22H20BrClN4O3/c1-6-18(2)34-12-10-20(11-13-34)36-26-14-21-23(15-25(26)35-5)30-17-24(29-3)27(21)32-22-9-7-8-19-16-31-33(4)28(19)22;1-4-17(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;1-3-21(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/h6-9,14-17,20H,1-2,10-13H2,4-5H3,(H,30,32);4-6,11-16,19H,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);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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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 2441.81 g/mol, XLogP of 28.06, 37 rotatable bonds, 6 hydrogen bond donors, and 35 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-3-isocyano-7-methoxy-N-(1-methylindazol-7-yl)quinolin-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 157365460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).