methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C21H32F3N5O2S3 — CID 162093529

About methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one

methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 162093529) has the molecular formula C21H32F3N5O2S3 and a molecular weight of 539.72 g/mol. Its IUPAC name is methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 162093529
• Molecular Formula: C21H32F3N5O2S3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.17
• IUPAC Name: methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
• SMILES: C.C.Cc1nc(NC2CC([S@](=O)c3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.S.S
• InChI: InChI=1S/C19H20F3N5O2S.2CH4.2H2S/c1-8-16-17(27(3)9(2)18(28)25-16)26-19(23-8)24-10-4-11(5-10)30(29)12-6-13(20)15(22)14(21)7-12;;;;/h6-7,9-11H,4-5H2,1-3H3,(H,25,28)(H,23,24,26);2*1H4;2*1H2/t9-,10?,11?,30-;;;;/m0..../s1
• InChIKey: ZDXYQCAVSZFIKR-ZHUIFJBVSA-N
• XLogP: 4.23
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 162093529) is methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is C.C.Cc1nc(NC2CC([S@](=O)c3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.S.S.

What is the InChIKey of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

The InChIKey is ZDXYQCAVSZFIKR-ZHUIFJBVSA-N. The full InChI is InChI=1S/C19H20F3N5O2S.2CH4.2H2S/c1-8-16-17(27(3)9(2)18(28)25-16)26-19(23-8)24-10-4-11(5-10)30(29)12-6-13(20)15(22)14(21)7-12;;;;/h6-7,9-11H,4-5H2,1-3H3,(H,25,28)(H,23,24,26);2*1H4;2*1H2/t9-,10?,11?,30-;;;;/m0..../s1.

What are the key properties of methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?

methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 539.72 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 162093529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).