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

C22H28N6O2 — CID 4970126

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)
InChIKeyBPSPVPANLPPWNB-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.36
Rot. Bonds6

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

3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (PubChem CID 4970126) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
PubChem CID4970126
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
SMILESC=C(C)Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H28N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)
InChIKeyBPSPVPANLPPWNB-UHFFFAOYSA-N
XLogP1.36
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione (CID 4970126) is 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is C=C(C)Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
The InChIKey is BPSPVPANLPPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione has a molecular weight of 408.51 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 4970126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).