(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane

C22H34F3N7O2S — CID 158055743

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane (PubChem CID 158055743) has the molecular formula C22H34F3N7O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane.

Molecular Properties

• Compound Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane
• PubChem CID: 158055743
• Molecular Formula: C22H34F3N7O2S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.24
• IUPAC Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane
• SMILES: C.C.Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
• InChI: InChI=1S/C20H24F3N7O2.2CH4.H2S/c1-9(2)16-18(31)28-15-10(3)26-19(29-17(15)30(16)4)27-11-5-12(6-11)32-14-8-24-13(7-25-14)20(21,22)23;;;/h7-9,11-12,16H,5-6H2,1-4H3,(H,28,31)(H,26,27,29);2*1H4;1H2/t11?,12?,16-;;;/m0.../s1
• InChIKey: FKAKSDCIIVJSNJ-BXWXPLCFSA-N
• XLogP: 4.41
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane (CID 158055743) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane.

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

The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane is C.C.Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.S.

What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane?

The InChIKey is FKAKSDCIIVJSNJ-BXWXPLCFSA-N. The full InChI is InChI=1S/C20H24F3N7O2.2CH4.H2S/c1-9(2)16-18(31)28-15-10(3)26-19(29-17(15)30(16)4)27-11-5-12(6-11)32-14-8-24-13(7-25-14)20(21,22)23;;;/h7-9,11-12,16H,5-6H2,1-4H3,(H,28,31)(H,26,27,29);2*1H4;1H2/t11?,12?,16-;;;/m0.../s1.

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane has a molecular weight of 517.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane is sourced from PubChem (CID 158055743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).