4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol

C14H15N5O2 — CID 139958757

IUPAC4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol
SMILESOc1ccc(CCCNc2ncc3[nH]cnc3n2)cc1O
InChIInChI=1S/C14H15N5O2/c20-11-4-3-9(6-12(11)21)2-1-5-15-14-16-7-10-13(19-14)18-8-17-10/h3-4,6-8,20-21H,1-2,5H2,(H2,15,16,17,18,19)
InChIKeyKOFZEMBLQSBPMX-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.81
Rot. Bonds5

About 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol

4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol (PubChem CID 139958757) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol
PubChem CID139958757
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol
SMILESOc1ccc(CCCNc2ncc3[nH]cnc3n2)cc1O
InChIInChI=1S/C14H15N5O2/c20-11-4-3-9(6-12(11)21)2-1-5-15-14-16-7-10-13(19-14)18-8-17-10/h3-4,6-8,20-21H,1-2,5H2,(H2,15,16,17,18,19)
InChIKeyKOFZEMBLQSBPMX-UHFFFAOYSA-N
XLogP1.81
TPSA106.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(7H-purin-2-ylamino)prop-1-en-1-ol
CID 70134246
4-(7H-purin-2-yloxy)benzene-1,2-diol
CID 150201639
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
CID 157079623
N-[4-[[4-[2-(3,4-dihydroxyphenyl)ethylamino]-6-[4-[(4-diphenylphosphanylbenzoyl)amino]butylamino]-1,3,5-triazin-2-yl]amino]butyl]-4-diphenylphosphanylbenzamide
CID 102157703
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
7H-purine-2-sulfonamide
CID 3276405
4-[3-[4-(3,4-dihydroxyphenyl)imidazol-1-yl]propyl]benzene-1,2-diol
CID 177406734

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol (CID 139958757) is 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol is Oc1ccc(CCCNc2ncc3[nH]cnc3n2)cc1O.
What is the InChIKey of 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol?
The InChIKey is KOFZEMBLQSBPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c20-11-4-3-9(6-12(11)21)2-1-5-15-14-16-7-10-13(19-14)18-8-17-10/h3-4,6-8,20-21H,1-2,5H2,(H2,15,16,17,18,19).
What are the key properties of 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol?
4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol has a molecular weight of 285.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol is sourced from PubChem (CID 139958757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).