8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

C24H30N8O3 — CID 11248591

IUPAC8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C24H30N8O3/c1-28-21-20(22(33)29(2)24(28)34)32-12-9-19(26-23(32)27-21)25-10-6-11-30-13-15-31(16-14-30)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3,(H,25,26,27)
InChIKeyXIXQLRQXQQAYSG-UHFFFAOYSA-N
MW478.56 g/mol
LogP0.91
Rot. Bonds7

About 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione

8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11248591) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
PubChem CID11248591
Molecular FormulaC24H30N8O3
Molecular Weight478.56 g/mol
Exact Mass478.24
IUPAC Name8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIInChI=1S/C24H30N8O3/c1-28-21-20(22(33)29(2)24(28)34)32-12-9-19(26-23(32)27-21)25-10-6-11-30-13-15-31(16-14-30)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3,(H,25,26,27)
InChIKeyXIXQLRQXQQAYSG-UHFFFAOYSA-N
XLogP0.91
TPSA101.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione (CID 11248591) is 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1.
What is the InChIKey of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is XIXQLRQXQQAYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3/c1-28-21-20(22(33)29(2)24(28)34)32-12-9-19(26-23(32)27-21)25-10-6-11-30-13-15-31(16-14-30)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3,(H,25,26,27).
What are the key properties of 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione?
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 478.56 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11248591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).