4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

C21H18Cl2F4N6O — CID 167162181

About 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167162181) has the molecular formula C21H18Cl2F4N6O and a molecular weight of 517.31 g/mol. Its IUPAC name is 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 167162181
• Molecular Formula: C21H18Cl2F4N6O
• Molecular Weight: 517.31 g/mol
• Exact Mass: 516.09
• IUPAC Name: 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3nc(N)cc(Cl)c3C(F)(F)F)c(F)c2n1
• InChI: InChI=1S/C21H18Cl2F4N6O/c1-34-20-31-17-10(19(32-20)33-6-8-2-3-9(7-33)29-8)4-11(22)14(16(17)24)18-15(21(25,26)27)12(23)5-13(28)30-18/h4-5,8-9,29H,2-3,6-7H2,1H3,(H2,28,30)
• InChIKey: QQGWMXHMVXCRAP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.31
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 167162181) is 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3nc(N)cc(Cl)c3C(F)(F)F)c(F)c2n1.

What is the InChIKey of 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is QQGWMXHMVXCRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F4N6O/c1-34-20-31-17-10(19(32-20)33-6-8-2-3-9(7-33)29-8)4-11(22)14(16(17)24)18-15(21(25,26)27)12(23)5-13(28)30-18/h4-5,8-9,29H,2-3,6-7H2,1H3,(H2,28,30).

What are the key properties of 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 517.31 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167162181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).