3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol

C19H16N4O — CID 135388755

IUPAC3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol
SMILESNc1cccc(-c2cc3c(Cc4cccc(O)c4)ncnc3[nH]2)c1
InChIInChI=1S/C19H16N4O/c20-14-5-2-4-13(9-14)17-10-16-18(21-11-22-19(16)23-17)8-12-3-1-6-15(24)7-12/h1-7,9-11,24H,8,20H2,(H,21,22,23)
InChIKeyFWNKDHZGQIJNGN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.50
Rot. Bonds3

About 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol

3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol (PubChem CID 135388755) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol
PubChem CID135388755
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol
SMILESNc1cccc(-c2cc3c(Cc4cccc(O)c4)ncnc3[nH]2)c1
InChIInChI=1S/C19H16N4O/c20-14-5-2-4-13(9-14)17-10-16-18(21-11-22-19(16)23-17)8-12-3-1-6-15(24)7-12/h1-7,9-11,24H,8,20H2,(H,21,22,23)
InChIKeyFWNKDHZGQIJNGN-UHFFFAOYSA-N
XLogP3.50
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol?
The IUPAC name of 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol (CID 135388755) is 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol is Nc1cccc(-c2cc3c(Cc4cccc(O)c4)ncnc3[nH]2)c1.
What is the InChIKey of 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol?
The InChIKey is FWNKDHZGQIJNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-14-5-2-4-13(9-14)17-10-16-18(21-11-22-19(16)23-17)8-12-3-1-6-15(24)7-12/h1-7,9-11,24H,8,20H2,(H,21,22,23).
What are the key properties of 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol?
3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol has a molecular weight of 316.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol is sourced from PubChem (CID 135388755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).