3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol

C18H16N6O — CID 122178652

IUPAC3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccc3)nc3nc[nH]c23)c1
InChIInChI=1S/C18H16N6O/c25-14-8-4-7-13(9-14)22-17-15-16(21-11-20-15)23-18(24-17)19-10-12-5-2-1-3-6-12/h1-9,11,25H,10H2,(H3,19,20,21,22,23,24)
InChIKeyPZVVBGJCVWOUOJ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.41
Rot. Bonds5

About 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol

3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol (PubChem CID 122178652) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol
PubChem CID122178652
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccc3)nc3nc[nH]c23)c1
InChIInChI=1S/C18H16N6O/c25-14-8-4-7-13(9-14)22-17-15-16(21-11-20-15)23-18(24-17)19-10-12-5-2-1-3-6-12/h1-9,11,25H,10H2,(H3,19,20,21,22,23,24)
InChIKeyPZVVBGJCVWOUOJ-UHFFFAOYSA-N
XLogP3.41
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol?
The IUPAC name of 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol (CID 122178652) is 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol?
The canonical SMILES for 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol is Oc1cccc(Nc2nc(NCc3ccccc3)nc3nc[nH]c23)c1.
What is the InChIKey of 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol?
The InChIKey is PZVVBGJCVWOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-14-8-4-7-13(9-14)22-17-15-16(21-11-20-15)23-18(24-17)19-10-12-5-2-1-3-6-12/h1-9,11,25H,10H2,(H3,19,20,21,22,23,24).
What are the key properties of 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol?
3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol has a molecular weight of 332.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol is sourced from PubChem (CID 122178652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).