1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione

C23H28N8O2 — CID 11236233

IUPAC1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIInChI=1S/C23H28N8O2/c1-27-20-19(21(32)28(2)23(27)33)31-12-9-18(25-22(31)26-20)24-10-6-11-29-13-15-30(16-14-29)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3,(H,24,25,26)
InChIKeyJAPRJDUUOBHNIG-UHFFFAOYSA-N
MW448.53 g/mol
LogP0.90
Rot. Bonds6

About 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione

1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11236233) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
PubChem CID11236233
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIInChI=1S/C23H28N8O2/c1-27-20-19(21(32)28(2)23(27)33)31-12-9-18(25-22(31)26-20)24-10-6-11-29-13-15-30(16-14-29)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3,(H,24,25,26)
InChIKeyJAPRJDUUOBHNIG-UHFFFAOYSA-N
XLogP0.90
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (CID 11236233) is 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is JAPRJDUUOBHNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-27-20-19(21(32)28(2)23(27)33)31-12-9-18(25-22(31)26-20)24-10-6-11-29-13-15-30(16-14-29)17-7-4-3-5-8-17/h3-5,7-9,12H,6,10-11,13-16H2,1-2H3,(H,24,25,26).
What are the key properties of 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 448.53 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11236233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).