6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C29H34ClF4N7O — CID 166064496

About 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 166064496) has the molecular formula C29H34ClF4N7O and a molecular weight of 608.08 g/mol. Its IUPAC name is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 166064496
• Molecular Formula: C29H34ClF4N7O
• Molecular Weight: 608.08 g/mol
• Exact Mass: 607.24
• IUPAC Name: 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(O[C@@H](C)CN4CCCCC4)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C29H34ClF4N7O/c1-15-10-21(35)37-26(23(15)29(32,33)34)22-20(30)11-19-25(24(22)31)38-28(42-16(2)12-40-8-4-3-5-9-40)39-27(19)41-13-17-6-7-18(14-41)36-17/h10-11,16-18,36H,3-9,12-14H2,1-2H3,(H2,35,37)/t16-,17?,18?/m0/s1
• InChIKey: UARQTWBDIDSSCN-AOCRQIFASA-N
• XLogP: 5.59
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	5.59
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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 166064496) is 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(O[C@@H](C)CN4CCCCC4)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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is UARQTWBDIDSSCN-AOCRQIFASA-N. The full InChI is InChI=1S/C29H34ClF4N7O/c1-15-10-21(35)37-26(23(15)29(32,33)34)22-20(30)11-19-25(24(22)31)38-28(42-16(2)12-40-8-4-3-5-9-40)39-27(19)41-13-17-6-7-18(14-41)36-17/h10-11,16-18,36H,3-9,12-14H2,1-2H3,(H2,35,37)/t16-,17?,18?/m0/s1.

What are the key properties of 6-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 608.08 g/mol, XLogP of 5.59, 6 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-[(2S)-1-piperidin-1-ylpropan-2-yl]oxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 166064496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).