6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

C29H32F4N8O — CID 176991993

About 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176991993) has the molecular formula C29H32F4N8O and a molecular weight of 584.62 g/mol. Its IUPAC name is 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176991993
• Molecular Formula: C29H32F4N8O
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.26
• IUPAC Name: 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• SMILES: C=CC12CCC(CN(c3nc(OCC45CCCN4CCC5)nc4cc(-c5nc(N)cc(F)c5C(F)(F)F)ncc34)C1)N2
• InChI: InChI=1S/C29H32F4N8O/c1-2-27-8-5-17(39-27)14-40(15-27)25-18-13-35-21(24-23(29(31,32)33)19(30)11-22(34)37-24)12-20(18)36-26(38-25)42-16-28-6-3-9-41(28)10-4-7-28/h2,11-13,17,39H,1,3-10,14-16H2,(H2,34,37)
• InChIKey: ILFIHTWNZZCINY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (CID 176991993) is 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is C=CC12CCC(CN(c3nc(OCC45CCCN4CCC5)nc4cc(-c5nc(N)cc(F)c5C(F)(F)F)ncc34)C1)N2.

What is the InChIKey of 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is ILFIHTWNZZCINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N8O/c1-2-27-8-5-17(39-27)14-40(15-27)25-18-13-35-21(24-23(29(31,32)33)19(30)11-22(34)37-24)12-20(18)36-26(38-25)42-16-28-6-3-9-41(28)10-4-7-28/h2,11-13,17,39H,1,3-10,14-16H2,(H2,34,37).

What are the key properties of 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 584.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1-ethenyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176991993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).