4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

C29H28Cl2F7N7O — CID 167161512

About 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine

4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 167161512) has the molecular formula C29H28Cl2F7N7O and a molecular weight of 694.48 g/mol. Its IUPAC name is 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 167161512
• Molecular Formula: C29H28Cl2F7N7O
• Molecular Weight: 694.48 g/mol
• Exact Mass: 693.16
• IUPAC Name: 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2Cl)n1
• InChI: InChI=1S/C29H28Cl2F7N7O/c30-18-7-19(39)41-24(21(18)29(36,37)38)20-17(28(33,34)35)6-16-23(22(20)31)42-26(43-25(16)44-10-14-2-3-15(11-44)40-14)46-12-27-4-1-5-45(27)9-13(32)8-27/h6-7,13-15,40H,1-5,8-12H2,(H2,39,41)/t13-,14?,15?,27+/m1/s1
• InChIKey: LYMKZAXYAGEVNH-PUJQNKBQSA-N
• XLogP: 6.51
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 167161512) is 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is Nc1cc(Cl)c(C(F)(F)F)c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2Cl)n1.

What is the InChIKey of 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is LYMKZAXYAGEVNH-PUJQNKBQSA-N. The full InChI is InChI=1S/C29H28Cl2F7N7O/c30-18-7-19(39)41-24(21(18)29(36,37)38)20-17(28(33,34)35)6-16-23(22(20)31)42-26(43-25(16)44-10-14-2-3-15(11-44)40-14)46-12-27-4-1-5-45(27)9-13(32)8-27/h6-7,13-15,40H,1-5,8-12H2,(H2,39,41)/t13-,14?,15?,27+/m1/s1.

What are the key properties of 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine?

4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 694.48 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 167161512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).