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

C28H31ClF4N6O2 — CID 167162142

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

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167162142) has the molecular formula C28H31ClF4N6O2 and a molecular weight of 595.04 g/mol. Its IUPAC name is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 167162142
• Molecular Formula: C28H31ClF4N6O2
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.21
• IUPAC Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(C)CCCOC4)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C28H31ClF4N6O2/c1-14-8-19(34)36-24(21(14)28(31,32)33)20-18(29)9-17-23(22(20)30)37-26(41-13-27(2)6-3-7-40-12-27)38-25(17)39-10-15-4-5-16(11-39)35-15/h8-9,15-16,35H,3-7,10-13H2,1-2H3,(H2,34,36)
• InChIKey: HRQXJRJVZFDRCQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 167162142) is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

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

The canonical SMILES for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OCC4(C)CCCOC4)nc3c2F)c1C(F)(F)F.

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

The InChIKey is HRQXJRJVZFDRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF4N6O2/c1-14-8-19(34)36-24(21(14)28(31,32)33)20-18(29)9-17-23(22(20)30)37-26(41-13-27(2)6-3-7-40-12-27)38-25(17)39-10-15-4-5-16(11-39)35-15/h8-9,15-16,35H,3-7,10-13H2,1-2H3,(H2,34,36).

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

6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 595.04 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methyloxan-3-yl)methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167162142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).