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

C22H26N8O2 — CID 11351015

IUPAC1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIInChI=1S/C22H26N8O2/c1-26-19-18(20(31)27(2)22(26)32)30-10-8-17(24-21(30)25-19)23-9-11-28-12-14-29(15-13-28)16-6-4-3-5-7-16/h3-8,10H,9,11-15H2,1-2H3,(H,23,24,25)
InChIKeyTXNYNUGLNPQHPE-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.51
Rot. Bonds5

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

1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11351015) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
PubChem CID11351015
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIInChI=1S/C22H26N8O2/c1-26-19-18(20(31)27(2)22(26)32)30-10-8-17(24-21(30)25-19)23-9-11-28-12-14-29(15-13-28)16-6-4-3-5-7-16/h3-8,10H,9,11-15H2,1-2H3,(H,23,24,25)
InChIKeyTXNYNUGLNPQHPE-UHFFFAOYSA-N
XLogP0.51
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione (CID 11351015) is 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is TXNYNUGLNPQHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-26-19-18(20(31)27(2)22(26)32)30-10-8-17(24-21(30)25-19)23-9-11-28-12-14-29(15-13-28)16-6-4-3-5-7-16/h3-8,10H,9,11-15H2,1-2H3,(H,23,24,25).
What are the key properties of 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 434.50 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11351015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).