4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol

C12H10N4O — CID 141300464

IUPAC4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol
SMILESOc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)
InChIKeyVDGQSIQORKRCOJ-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.41
Rot. Bonds2

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

4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol (PubChem CID 141300464) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol.

Molecular Properties

Compound Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol
PubChem CID141300464
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol
SMILESOc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16)
InChIKeyVDGQSIQORKRCOJ-UHFFFAOYSA-N
XLogP2.41
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol?
The IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol (CID 141300464) is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol.
What is the SMILES notation for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol?
The canonical SMILES for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol is Oc1ccc(Nc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol?
The InChIKey is VDGQSIQORKRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c17-9-3-1-8(2-4-9)16-12-10-5-6-13-11(10)14-7-15-12/h1-7,17H,(H2,13,14,15,16).
What are the key properties of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol?
4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol has a molecular weight of 226.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenol is sourced from PubChem (CID 141300464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).