1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C109H111Cl5F5N19O13 — CID 157401275

About 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157401275) has the molecular formula C109H111Cl5F5N19O13 and a molecular weight of 2167.46 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 157401275
• Molecular Formula: C109H111Cl5F5N19O13
• Molecular Weight: 2167.46 g/mol
• Exact Mass: 2163.70
• IUPAC Name: 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCC(C)(C)O)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc5nccn5c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O3.C26H24ClF3N4O3.C26H26N6O3/c1-4-25(37)36-16-5-6-17(36)12-18(11-16)40-24-13-19-22(14-23(24)39-10-9-29(2,3)38)33-15-34-28(19)35-21-8-7-20(30)26(31)27(21)32;1-35(2)10-4-5-25(37)36-16-6-7-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-3)32-15-33-28(19)34-21-9-8-20(29)26(30)27(21)31;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-3-25(33)32-17-5-6-18(32)11-19(10-17)35-23-12-20-21(13-22(23)34-2)28-15-29-26(20)30-16-4-7-24-27-8-9-31(24)14-16/h4,7-8,13-18,38H,1,5-6,9-12H2,2-3H3,(H,33,34,35);4-5,8-9,13-18H,6-7,10-12H2,1-3H3,(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-9,12-15,17-19H,1,5-6,10-11H2,2H3,(H,28,29,30)/b;5-4+;;/t2*16-,17+,18?;15-,16+,17?;17-,18+,19?
• InChIKey: BNERCQFONHNBCK-MWTHKSLBSA-N
• XLogP: 22.55
• TPSA: 347.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.46
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157401275) is 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCC(C)(C)O)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc5nccn5c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)/C=C/CN(C)C.

What is the InChIKey of 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is BNERCQFONHNBCK-MWTHKSLBSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O4.C28H30Cl2FN5O3.C26H24ClF3N4O3.C26H26N6O3/c1-4-25(37)36-16-5-6-17(36)12-18(11-16)40-24-13-19-22(14-23(24)39-10-9-29(2,3)38)33-15-34-28(19)35-21-8-7-20(30)26(31)27(21)32;1-35(2)10-4-5-25(37)36-16-6-7-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-3)32-15-33-28(19)34-21-9-8-20(29)26(30)27(21)31;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-20(27)19(8-14)26(28,29)30;1-3-25(33)32-17-5-6-18(32)11-19(10-17)35-23-12-20-21(13-22(23)34-2)28-15-29-26(20)30-16-4-7-24-27-8-9-31(24)14-16/h4,7-8,13-18,38H,1,5-6,9-12H2,2-3H3,(H,33,34,35);4-5,8-9,13-18H,6-7,10-12H2,1-3H3,(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-9,12-15,17-19H,1,5-6,10-11H2,2H3,(H,28,29,30)/b;5-4+;;/t2*16-,17+,18?;15-,16+,17?;17-,18+,19?.

What are the key properties of 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 2167.46 g/mol, XLogP of 22.55, 29 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-hydroxy-3-methylbutoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-4-(dimethylamino)but-2-en-1-one;1-[(1S,5R)-3-[4-(imidazo[1,2-a]pyridin-6-ylamino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157401275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).