8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C27H32N6O3 — CID 4093049

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-20-7-5-4-6-8-20)23(28-25)19-31-15-17-32(18-16-31)21-9-11-22(36-3)12-10-21/h4-12H,13-19H2,1-3H3
InChIKeyRSYKGTVBQDQOPN-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.01
Rot. Bonds7

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 4093049) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID4093049
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-20-7-5-4-6-8-20)23(28-25)19-31-15-17-32(18-16-31)21-9-11-22(36-3)12-10-21/h4-12H,13-19H2,1-3H3
InChIKeyRSYKGTVBQDQOPN-UHFFFAOYSA-N
XLogP2.01
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 4093049) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is RSYKGTVBQDQOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-29-25-24(26(34)30(2)27(29)35)33(14-13-20-7-5-4-6-8-20)23(28-25)19-31-15-17-32(18-16-31)21-9-11-22(36-3)12-10-21/h4-12H,13-19H2,1-3H3.
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 4093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).