2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane

C32H43F5N8O3 — CID 170594737

About 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane

2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane (PubChem CID 170594737) has the molecular formula C32H43F5N8O3 and a molecular weight of 682.74 g/mol. Its IUPAC name is 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane
• PubChem CID: 170594737
• Molecular Formula: C32H43F5N8O3
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.34
• IUPAC Name: 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc(OC(C)CC3CCN3)c3c(N)nc(OCC4CCCN4CC(=O)N(C)C)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C30H37F5N8O3.C2H6/c1-14(10-16-7-8-38-16)46-28-21-26(24(32)25(39-28)18-11-19(36)23(31)15(2)22(18)30(33,34)35)40-29(41-27(21)37)45-13-17-6-5-9-43(17)12-20(44)42(3)4;1-2/h11,14,16-17,38H,5-10,12-13,36H2,1-4H3,(H2,37,40,41);1-2H3
• InChIKey: BPSYPMXDRSIOLZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 144.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The IUPAC name of 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane (CID 170594737) is 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane.

What is the SMILES notation for 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The canonical SMILES for 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane is CC.Cc1c(F)c(N)cc(-c2nc(OC(C)CC3CCN3)c3c(N)nc(OCC4CCCN4CC(=O)N(C)C)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The InChIKey is BPSYPMXDRSIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5N8O3.C2H6/c1-14(10-16-7-8-38-16)46-28-21-26(24(32)25(39-28)18-11-19(36)23(31)15(2)22(18)30(33,34)35)40-29(41-27(21)37)45-13-17-6-5-9-43(17)12-20(44)42(3)4;1-2/h11,14,16-17,38H,5-10,12-13,36H2,1-4H3,(H2,37,40,41);1-2H3.

What are the key properties of 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane has a molecular weight of 682.74 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane is sourced from PubChem (CID 170594737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).