5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one

C7H7FN4O — CID 166956647

IUPAC5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCNn1cc(F)c2c(=O)[nH]cnc21
InChIInChI=1S/C7H7FN4O/c1-9-12-2-4(8)5-6(12)10-3-11-7(5)13/h2-3,9H,1H3,(H,10,11,13)
InChIKeyCGAWDSSVPJTIJH-UHFFFAOYSA-N
MW182.16 g/mol
LogP0.04
Rot. Bonds1

About 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166956647) has the molecular formula C7H7FN4O and a molecular weight of 182.16 g/mol. Its IUPAC name is 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID166956647
Molecular FormulaC7H7FN4O
Molecular Weight182.16 g/mol
Exact Mass182.06
IUPAC Name5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCNn1cc(F)c2c(=O)[nH]cnc21
InChIInChI=1S/C7H7FN4O/c1-9-12-2-4(8)5-6(12)10-3-11-7(5)13/h2-3,9H,1H3,(H,10,11,13)
InChIKeyCGAWDSSVPJTIJH-UHFFFAOYSA-N
XLogP0.04
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166956647) is 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one is CNn1cc(F)c2c(=O)[nH]cnc21.
What is the InChIKey of 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CGAWDSSVPJTIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN4O/c1-9-12-2-4(8)5-6(12)10-3-11-7(5)13/h2-3,9H,1H3,(H,10,11,13).
What are the key properties of 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 182.16 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(methylamino)-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166956647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).