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

C10H6F7N3O — CID 90587244

IUPAC1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)20-2-5-1-18-4-19-6(5)3-20/h1,4H,2-3H2
InChIKeyURUFCVQJXFQOJY-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.15
Rot. Bonds2

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

1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 90587244) has the molecular formula C10H6F7N3O and a molecular weight of 317.16 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID90587244
Molecular FormulaC10H6F7N3O
Molecular Weight317.16 g/mol
Exact Mass317.04
IUPAC Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)20-2-5-1-18-4-19-6(5)3-20/h1,4H,2-3H2
InChIKeyURUFCVQJXFQOJY-UHFFFAOYSA-N
XLogP2.15
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.15
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)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 90587244) is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(N1Cc2cncnc2C1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is URUFCVQJXFQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F7N3O/c11-8(12,9(13,14)10(15,16)17)7(21)20-2-5-1-18-4-19-6(5)3-20/h1,4H,2-3H2.
What are the key properties of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 317.16 g/mol, XLogP of 2.15, 2 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)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 90587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).