6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C₁₅H₂₀F₂N₄O₂S — CID 172554516

About 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172554516) has the molecular formula C₁₅H₂₀F₂N₄O₂S and a molecular weight of 358.41 g/mol. Its IUPAC name is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 172554516
• Molecular Formula: C₁₅H₂₀F₂N₄O₂S
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.13
• IUPAC Name: 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CNc1nc(SC)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2
• InChI: InChI=1S/C15H20F2N4O2S/c1-18-12-10-8(19-14(20-12)24-2)7-21(13(10)23)11-9(22)5-3-4-6-15(11,16)17/h9,11,22H,3-7H2,1-2H3,(H,18,19,20)/t9-,11-/m0/s1
• InChIKey: ORUUBSQJRWQZPS-ONGXEEELSA-N
• XLogP: 2.13
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 172554516) is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CNc1nc(SC)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.

What is the InChIKey of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is ORUUBSQJRWQZPS-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20F2N4O2S/c1-18-12-10-8(19-14(20-12)24-2)7-21(13(10)23)11-9(22)5-3-4-6-15(11,16)17/h9,11,22H,3-7H2,1-2H3,(H,18,19,20)/t9-,11-/m0/s1.

What are the key properties of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?

6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 358.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172554516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172554516 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.