1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone

C14H12N4O — CID 110875136

IUPAC1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C14H12N4O/c1-9(19)10-2-4-11(5-3-10)18-14-12-6-7-15-13(12)16-8-17-14/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyBPOUKBQXPAWWKE-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone

1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone (PubChem CID 110875136) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone
PubChem CID110875136
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C14H12N4O/c1-9(19)10-2-4-11(5-3-10)18-14-12-6-7-15-13(12)16-8-17-14/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyBPOUKBQXPAWWKE-UHFFFAOYSA-N
XLogP2.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone?
The IUPAC name of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone (CID 110875136) is 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone?
The InChIKey is BPOUKBQXPAWWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-9(19)10-2-4-11(5-3-10)18-14-12-6-7-15-13(12)16-8-17-14/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone?
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone has a molecular weight of 252.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 110875136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).