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

C₁₅H₂₁F₂N₅O₄ — CID 175934113

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

2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid (PubChem CID 175934113) has the molecular formula C₁₅H₂₁F₂N₅O₄ and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid.

Molecular Properties

• Compound Name: 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
• PubChem CID: 175934113
• Molecular Formula: C₁₅H₂₁F₂N₅O₄
• Molecular Weight: 373.36 g/mol
• Exact Mass: 373.16
• IUPAC Name: 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
• SMILES: CNc1nc(N)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.O=CO
• InChI: InChI=1S/C14H19F2N5O2.CH2O2/c1-18-11-9-7(19-13(17)20-11)6-21(12(9)23)10-8(22)4-2-3-5-14(10,15)16;2-1-3/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20);1H,(H,2,3)/t8-,10-;/m0./s1
• InChIKey: FMTAEIZECGJQOK-GNAZCLTHSA-N
• XLogP: 0.70
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.36
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid (CID 175934113) is 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid.

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

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

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

The InChIKey is FMTAEIZECGJQOK-GNAZCLTHSA-N. The full InChI is InChI=1S/C14H19F2N5O2.CH2O2/c1-18-11-9-7(19-13(17)20-11)6-21(12(9)23)10-8(22)4-2-3-5-14(10,15)16;2-1-3/h8,10,22H,2-6H2,1H3,(H3,17,18,19,20);1H,(H,2,3)/t8-,10-;/m0./s1.

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

2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid has a molecular weight of 373.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid is sourced from PubChem (CID 175934113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175934113 — identifiers, structure, computed properties (public domain)

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