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

C24H37F3N6O2S — CID 160739955

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane (PubChem CID 160739955) has the molecular formula C24H37F3N6O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-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]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
• PubChem CID: 160739955
• Molecular Formula: C24H37F3N6O2S
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
• SMILES: C.C.Cc1nc(CC2CC(COc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.S
• InChI: InChI=1S/C22H27F3N6O2.2CH4.H2S/c1-11(2)19-21(32)30-18-12(3)28-16(29-20(18)31(19)4)7-13-5-14(6-13)10-33-17-9-26-15(8-27-17)22(23,24)25;;;/h8-9,11,13-14,19H,5-7,10H2,1-4H3,(H,30,32);2*1H4;1H2/t13?,14?,19-;;;/m0.../s1
• InChIKey: RVLDJLWVJJCPAZ-XGHKTPGISA-N
• XLogP: 5.04
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-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]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane (CID 160739955) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-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]oxymethyl]cyclobutyl]methyl]-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]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane is C.C.Cc1nc(CC2CC(COc3cnc(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]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane?

The InChIKey is RVLDJLWVJJCPAZ-XGHKTPGISA-N. The full InChI is InChI=1S/C22H27F3N6O2.2CH4.H2S/c1-11(2)19-21(32)30-18-12(3)28-16(29-20(18)31(19)4)7-13-5-14(6-13)10-33-17-9-26-15(8-27-17)22(23,24)25;;;/h8-9,11,13-14,19H,5-7,10H2,1-4H3,(H,30,32);2*1H4;1H2/t13?,14?,19-;;;/m0.../s1.

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane has a molecular weight of 530.66 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane is sourced from PubChem (CID 160739955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).