Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane

C₁₆H₂₂F₂N₄O — CID 169260267

About Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane

Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane (PubChem CID 169260267) has the molecular formula C₁₆H₂₂F₂N₄O and a molecular weight of 324.38 g/mol. Its IUPAC name is acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane.

Molecular Properties

• Compound Name: Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
• PubChem CID: 169260267
• Molecular Formula: C₁₆H₂₂F₂N₄O
• Molecular Weight: 324.38 g/mol
• Exact Mass: 324.18
• IUPAC Name: acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
• SMILES: C#C.C1CCCCC1.CN1Cc2nc(N)nc(C(F)F)c2C1=O
• InChI: InChI=1S/C8H8F2N4O.C6H12.C2H2/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3;1-2-4-6-5-3-1;1-2/h6H,2H2,1H3,(H2,11,12,13);1-6H2;1-2H
• InChIKey: GHLSAPMVIRLTAB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.38
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?

The IUPAC name of Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane (CID 169260267) is acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane.

What is the SMILES notation for Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?

The canonical SMILES for Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane is C#C.C1CCCCC1.CN1Cc2nc(N)nc(C(F)F)c2C1=O.

What is the InChIKey of Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?

The InChIKey is GHLSAPMVIRLTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O.C6H12.C2H2/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3;1-2-4-6-5-3-1;1-2/h6H,2H2,1H3,(H2,11,12,13);1-6H2;1-2H.

What are the key properties of Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?

Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane has a molecular weight of 324.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane is sourced from PubChem (CID 169260267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169260267 — identifiers, structure, computed properties (public domain)

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