1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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

C77H75Cl2F7N14O7 — CID 159532659

About 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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 159532659) has the molecular formula C77H75Cl2F7N14O7 and a molecular weight of 1512.43 g/mol. Its IUPAC name is 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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: 159532659
• Molecular Formula: C77H75Cl2F7N14O7
• Molecular Weight: 1512.43 g/mol
• Exact Mass: 1510.52
• IUPAC Name: 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(Nc4ccc(C)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2
• InChI: InChI=1S/C26H27ClFN5O2.C26H24F4N4O3.C25H24ClF2N5O2/c1-4-23(34)33-16-6-7-17(33)10-15(9-16)31-21-11-18-20(12-22(21)35-3)29-13-30-26(18)32-19-8-5-14(2)24(27)25(19)28;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/h4-5,8,11-13,15-17,31H,1,6-7,9-10H2,2-3H3,(H,29,30,32);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)/t15?,16-,17+;15-,16+,17?;13?,14-,15+
• InChIKey: MDESGIKDSHVKIZ-SZMZWSFZSA-N
• XLogP: 16.66
• TPSA: 235.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.43
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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 159532659) is 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(Nc4ccc(C)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(F)c(C(F)(F)F)c4)ncnc3cc1OC)C2.

What is the InChIKey of 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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 MDESGIKDSHVKIZ-SZMZWSFZSA-N. The full InChI is InChI=1S/C26H27ClFN5O2.C26H24F4N4O3.C25H24ClF2N5O2/c1-4-23(34)33-16-6-7-17(33)10-15(9-16)31-21-11-18-20(12-22(21)35-3)29-13-30-26(18)32-19-8-5-14(2)24(27)25(19)28;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/h4-5,8,11-13,15-17,31H,1,6-7,9-10H2,2-3H3,(H,29,30,32);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)/t15?,16-,17+;15-,16+,17?;13?,14-,15+.

What are the key properties of 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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 1512.43 g/mol, XLogP of 16.66, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-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;1-[(1S,5R)-3-[[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-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 159532659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).