1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one

C9H6F5N3O — CID 90587295

IUPAC1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5N3O/c10-8(11,9(12,13)14)7(18)17-2-5-1-15-4-16-6(5)3-17/h1,4H,2-3H2
InChIKeyWVLRNQSMROCGLF-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.52
Rot. Bonds1

About 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one

1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 90587295) has the molecular formula C9H6F5N3O and a molecular weight of 267.16 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID90587295
Molecular FormulaC9H6F5N3O
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5N3O/c10-8(11,9(12,13)14)7(18)17-2-5-1-15-4-16-6(5)3-17/h1,4H,2-3H2
InChIKeyWVLRNQSMROCGLF-UHFFFAOYSA-N
XLogP1.52
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one (CID 90587295) is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one is O=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is WVLRNQSMROCGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5N3O/c10-8(11,9(12,13)14)7(18)17-2-5-1-15-4-16-6(5)3-17/h1,4H,2-3H2.
What are the key properties of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 267.16 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 90587295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).