2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol

C33H40ClF4N7O2 — CID 171080969

About 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol

2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol (PubChem CID 171080969) has the molecular formula C33H40ClF4N7O2 and a molecular weight of 678.18 g/mol. Its IUPAC name is 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
• PubChem CID: 171080969
• Molecular Formula: C33H40ClF4N7O2
• Molecular Weight: 678.18 g/mol
• Exact Mass: 677.29
• IUPAC Name: 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5CCO)nc(OC[C@]45CCCC4N(C)CCC5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H40ClF4N7O2/c1-18-13-24(39)40-29(26(18)33(36,37)38)25-22(34)14-21-28(27(25)35)41-31(47-17-32-8-3-5-23(32)43(2)10-4-9-32)42-30(21)44-15-19-6-7-20(16-44)45(19)11-12-46/h13-14,19-20,23,46H,3-12,15-17H2,1-2H3,(H2,39,40)/t19?,20?,23?,32-/m1/s1
• InChIKey: JMXYEMKBTWUERZ-GOGLMEDJSA-N
• XLogP: 5.68
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.18
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?

The IUPAC name of 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol (CID 171080969) is 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol.

What is the SMILES notation for 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?

The canonical SMILES for 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5CCO)nc(OC[C@]45CCCC4N(C)CCC5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?

The InChIKey is JMXYEMKBTWUERZ-GOGLMEDJSA-N. The full InChI is InChI=1S/C33H40ClF4N7O2/c1-18-13-24(39)40-29(26(18)33(36,37)38)25-22(34)14-21-28(27(25)35)41-31(47-17-32-8-3-5-23(32)43(2)10-4-9-32)42-30(21)44-15-19-6-7-20(16-44)45(19)11-12-46/h13-14,19-20,23,46H,3-12,15-17H2,1-2H3,(H2,39,40)/t19?,20?,23?,32-/m1/s1.

What are the key properties of 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol?

2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol has a molecular weight of 678.18 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol is sourced from PubChem (CID 171080969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).