4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol

C19H18N6O — CID 44570203

IUPAC4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol
SMILESNc1cccc(Nc2ncnc3c2ncn3CCc2ccc(O)cc2)c1
InChIInChI=1S/C19H18N6O/c20-14-2-1-3-15(10-14)24-18-17-19(22-11-21-18)25(12-23-17)9-8-13-4-6-16(26)7-5-13/h1-7,10-12,26H,8-9,20H2,(H,21,22,24)
InChIKeyBURQRKLPLCUXEI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.10
Rot. Bonds5

About 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol

4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol (PubChem CID 44570203) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol
PubChem CID44570203
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol
SMILESNc1cccc(Nc2ncnc3c2ncn3CCc2ccc(O)cc2)c1
InChIInChI=1S/C19H18N6O/c20-14-2-1-3-15(10-14)24-18-17-19(22-11-21-18)25(12-23-17)9-8-13-4-6-16(26)7-5-13/h1-7,10-12,26H,8-9,20H2,(H,21,22,24)
InChIKeyBURQRKLPLCUXEI-UHFFFAOYSA-N
XLogP3.10
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol?
The IUPAC name of 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol (CID 44570203) is 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol is Nc1cccc(Nc2ncnc3c2ncn3CCc2ccc(O)cc2)c1.
What is the InChIKey of 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol?
The InChIKey is BURQRKLPLCUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c20-14-2-1-3-15(10-14)24-18-17-19(22-11-21-18)25(12-23-17)9-8-13-4-6-16(26)7-5-13/h1-7,10-12,26H,8-9,20H2,(H,21,22,24).
What are the key properties of 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol?
4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol has a molecular weight of 346.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(3-aminoanilino)purin-9-yl]ethyl]phenol is sourced from PubChem (CID 44570203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).