1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione

C23H27N7O3 — CID 3074872

IUPAC1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIInChI=1S/C23H27N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3
InChIKeyKKAHSDTTXJNVBL-UHFFFAOYSA-N
MW449.52 g/mol
LogP0.26
Rot. Bonds5

About 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione

1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione (PubChem CID 3074872) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione
PubChem CID3074872
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O
InChIInChI=1S/C23H27N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3
InChIKeyKKAHSDTTXJNVBL-UHFFFAOYSA-N
XLogP0.26
TPSA89.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione?
The IUPAC name of 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione (CID 3074872) is 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione.
What is the SMILES notation for 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione?
The canonical SMILES for 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione is Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(=O)ccn23)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione?
The InChIKey is KKAHSDTTXJNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-25-20-19(21(32)26(2)23(25)33)30-12-9-18(31)29(22(30)24-20)11-6-10-27-13-15-28(16-14-27)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione?
1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione has a molecular weight of 449.52 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-[3-(4-phenylpiperazin-1-yl)propyl]purino[7,8-a]pyrimidine-2,4,8-trione is sourced from PubChem (CID 3074872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).