1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C81H81Cl2F7N14O8 — CID 161029506

About 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 161029506) has the molecular formula C81H81Cl2F7N14O8 and a molecular weight of 1582.52 g/mol. Its IUPAC name is 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 161029506
• Molecular Formula: C81H81Cl2F7N14O8
• Molecular Weight: 1582.52 g/mol
• Exact Mass: 1580.56
• IUPAC Name: 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CC(Nc1cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1OC1C2CC1CN(C(=O)/C=C/C1CCCN1C)C2
• InChI: InChI=1S/C30H33ClFN5O3.C26H24F4N4O3.C25H24ClF2N5O2/c1-17-6-8-22(28(32)27(17)31)35-30-21-12-25(24(39-3)13-23(21)33-16-34-30)40-29-18-11-19(29)15-37(14-18)26(38)9-7-20-5-4-10-36(20)2;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;1-3-22(34)33-14-4-5-15(33)9-13(8-14)31-20-10-16-19(11-21(20)35-2)29-12-30-25(16)32-18-7-6-17(27)23(26)24(18)28/h6-9,12-13,16,18-20,29H,4-5,10-11,14-15H2,1-3H3,(H,33,34,35);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3,6-7,10-15,31H,1,4-5,8-9H2,2H3,(H,29,30,32)/b9-7+
• InChIKey: TZKMLWMLWUIKIO-OJYIHNBOSA-N
• XLogP: 16.42
• TPSA: 235.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.52
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 161029506) is 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-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-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Nc1cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1OC1C2CC1CN(C(=O)/C=C/C1CCCN1C)C2.

What is the InChIKey of 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is TZKMLWMLWUIKIO-OJYIHNBOSA-N. The full InChI is InChI=1S/C30H33ClFN5O3.C26H24F4N4O3.C25H24ClF2N5O2/c1-17-6-8-22(28(32)27(17)31)35-30-21-12-25(24(39-3)13-23(21)33-16-34-30)40-29-18-11-19(29)15-37(14-18)26(38)9-7-20-5-4-10-36(20)2;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;1-3-22(34)33-14-4-5-15(33)9-13(8-14)31-20-10-16-19(11-21(20)35-2)29-12-30-25(16)32-18-7-6-17(27)23(26)24(18)28/h6-9,12-13,16,18-20,29H,4-5,10-11,14-15H2,1-3H3,(H,33,34,35);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3,6-7,10-15,31H,1,4-5,8-9H2,2H3,(H,29,30,32)/b9-7+;;.

What are the key properties of 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 1582.52 g/mol, XLogP of 16.42, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;(E)-1-[6-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-one;1-[3-[4-[4-fluoro-3-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 161029506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).