4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H26F3N7O2 — CID 146203187

About 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146203187) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146203187
• Molecular Formula: C21H26F3N7O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.21
• IUPAC Name: 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NC2CC(COc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C
• InChI: InChI=1S/C21H26F3N7O2/c1-10(2)17-19(32)29-16-11(3)27-20(30-18(16)31(17)4)28-13-5-12(6-13)9-33-15-8-25-14(7-26-15)21(22,23)24/h7-8,10,12-13,17H,5-6,9H2,1-4H3,(H,29,32)(H,27,28,30)
• InChIKey: BXWGHKGJDLCVIA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146203187) is 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(COc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C.

What is the InChIKey of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The InChIKey is BXWGHKGJDLCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-10(2)17-19(32)29-16-11(3)27-20(30-18(16)31(17)4)28-13-5-12(6-13)9-33-15-8-25-14(7-26-15)21(22,23)24/h7-8,10,12-13,17H,5-6,9H2,1-4H3,(H,29,32)(H,27,28,30).

What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 465.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).