7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

C26H30N6O4 — CID 662512

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H30N6O4/c1-18-8-6-7-11-21(18)36-17-20(33)16-32-22-23(29(2)26(35)28-24(22)34)27-25(32)31-14-12-30(13-15-31)19-9-4-3-5-10-19/h3-11,20,33H,12-17H2,1-2H3,(H,28,34,35)
InChIKeyPUNXNKSVRKIXJL-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.50
Rot. Bonds7

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (PubChem CID 662512) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
PubChem CID662512
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H30N6O4/c1-18-8-6-7-11-21(18)36-17-20(33)16-32-22-23(29(2)26(35)28-24(22)34)27-25(32)31-14-12-30(13-15-31)19-9-4-3-5-10-19/h3-11,20,33H,12-17H2,1-2H3,(H,28,34,35)
InChIKeyPUNXNKSVRKIXJL-UHFFFAOYSA-N
XLogP1.50
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione (CID 662512) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is PUNXNKSVRKIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-18-8-6-7-11-21(18)36-17-20(33)16-32-22-23(29(2)26(35)28-24(22)34)27-25(32)31-14-12-30(13-15-31)19-9-4-3-5-10-19/h3-11,20,33H,12-17H2,1-2H3,(H,28,34,35).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 490.56 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 662512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).