1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione

C21H29N7O2 — CID 10549573

IUPAC1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2C)n(C)c1=O
InChIInChI=1S/C21H29N7O2/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)22-10-7-11-27-12-14-28(15-13-27)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,23)
InChIKeyQUXSGHITMJNDAB-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.59
Rot. Bonds6

About 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione

1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione (PubChem CID 10549573) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione
PubChem CID10549573
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2C)n(C)c1=O
InChIInChI=1S/C21H29N7O2/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)22-10-7-11-27-12-14-28(15-13-27)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,23)
InChIKeyQUXSGHITMJNDAB-UHFFFAOYSA-N
XLogP0.59
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione (CID 10549573) is 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione is Cn1c(=O)c2c(nc(NCCCN3CCN(c4ccccc4)CC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione?
The InChIKey is QUXSGHITMJNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)22-10-7-11-27-12-14-28(15-13-27)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,23).
What are the key properties of 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione?
1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione has a molecular weight of 411.51 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione is sourced from PubChem (CID 10549573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).