9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione

C24H29N7O4 — CID 10367835

IUPAC9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
SMILESCOc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIInChI=1S/C24H29N7O4/c1-26-21-20(22(33)27(2)24(26)34)31-12-9-19(32)30(23(31)25-21)11-6-10-28-13-15-29(16-14-28)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3
InChIKeyYGPJDNYAUYRZEW-UHFFFAOYSA-N
MW479.54 g/mol
LogP0.27
Rot. Bonds6

About 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione

9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione (PubChem CID 10367835) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
PubChem CID10367835
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
SMILESCOc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
InChIInChI=1S/C24H29N7O4/c1-26-21-20(22(33)27(2)24(26)34)31-12-9-19(32)30(23(31)25-21)11-6-10-28-13-15-29(16-14-28)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3
InChIKeyYGPJDNYAUYRZEW-UHFFFAOYSA-N
XLogP0.27
TPSA99.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?
The IUPAC name of 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione (CID 10367835) is 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione.
What is the SMILES notation for 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?
The canonical SMILES for 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione is COc1ccccc1N1CCN(CCCn2c(=O)ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1.
What is the InChIKey of 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?
The InChIKey is YGPJDNYAUYRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-26-21-20(22(33)27(2)24(26)34)31-12-9-19(32)30(23(31)25-21)11-6-10-28-13-15-29(16-14-28)17-7-4-5-8-18(17)35-3/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3.
What are the key properties of 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione?
9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione has a molecular weight of 479.54 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione is sourced from PubChem (CID 10367835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).