3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol

C16H16N8O — CID 122178655

IUPAC3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCCc3cnc[nH]3)nc3nc[nH]c23)c1
InChIInChI=1S/C16H16N8O/c25-12-3-1-2-10(6-12)22-15-13-14(21-9-20-13)23-16(24-15)18-5-4-11-7-17-8-19-11/h1-3,6-9,25H,4-5H2,(H,17,19)(H3,18,20,21,22,23,24)
InChIKeyJASWHCDBIHTHFM-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.18
Rot. Bonds6

About 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol

3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol (PubChem CID 122178655) has the molecular formula C16H16N8O and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol
PubChem CID122178655
Molecular FormulaC16H16N8O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCCc3cnc[nH]3)nc3nc[nH]c23)c1
InChIInChI=1S/C16H16N8O/c25-12-3-1-2-10(6-12)22-15-13-14(21-9-20-13)23-16(24-15)18-5-4-11-7-17-8-19-11/h1-3,6-9,25H,4-5H2,(H,17,19)(H3,18,20,21,22,23,24)
InChIKeyJASWHCDBIHTHFM-UHFFFAOYSA-N
XLogP2.18
TPSA127.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 50990922
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CID 6538769
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol?
The IUPAC name of 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol (CID 122178655) is 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol.
What is the SMILES notation for 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol?
The canonical SMILES for 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol is Oc1cccc(Nc2nc(NCCc3cnc[nH]3)nc3nc[nH]c23)c1.
What is the InChIKey of 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol?
The InChIKey is JASWHCDBIHTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O/c25-12-3-1-2-10(6-12)22-15-13-14(21-9-20-13)23-16(24-15)18-5-4-11-7-17-8-19-11/h1-3,6-9,25H,4-5H2,(H,17,19)(H3,18,20,21,22,23,24).
What are the key properties of 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol?
3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol has a molecular weight of 336.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol is sourced from PubChem (CID 122178655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).