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

C10H10F3N3O — CID 90587238

IUPAC1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1Cc2cncnc2C1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)2-1-9(17)16-4-7-3-14-6-15-8(7)5-16/h3,6H,1-2,4-5H2
InChIKeyYBSQDZWBUZFDEL-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.66
Rot. Bonds2

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

1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 90587238) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one
PubChem CID90587238
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1Cc2cncnc2C1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)2-1-9(17)16-4-7-3-14-6-15-8(7)5-16/h3,6H,1-2,4-5H2
InChIKeyYBSQDZWBUZFDEL-UHFFFAOYSA-N
XLogP1.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one (CID 90587238) is 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1Cc2cncnc2C1.
What is the InChIKey of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is YBSQDZWBUZFDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c11-10(12,13)2-1-9(17)16-4-7-3-14-6-15-8(7)5-16/h3,6H,1-2,4-5H2.
What are the key properties of 1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one?
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 245.20 g/mol, XLogP of 1.66, 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)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 90587238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).