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

C22H25BrN8O2 — CID 11409679

IUPAC7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C22H25BrN8O2/c1-27-19-17(20(32)28(2)22(27)33)31-14-16(23)18(25-21(31)26-19)24-8-9-29-10-12-30(13-11-29)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,24,25,26)
InChIKeyPXZWTBDFTVDUSY-UHFFFAOYSA-N
MW513.40 g/mol
LogP1.28
Rot. Bonds5

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

7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11409679) has the molecular formula C22H25BrN8O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
PubChem CID11409679
Molecular FormulaC22H25BrN8O2
Molecular Weight513.40 g/mol
Exact Mass512.13
IUPAC Name7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C22H25BrN8O2/c1-27-19-17(20(32)28(2)22(27)33)31-14-16(23)18(25-21(31)26-19)24-8-9-29-10-12-30(13-11-29)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,24,25,26)
InChIKeyPXZWTBDFTVDUSY-UHFFFAOYSA-N
XLogP1.28
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione (CID 11409679) is 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-bromo-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)c(Br)cn32)n(C)c1=O.
What is the InChIKey of 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is PXZWTBDFTVDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN8O2/c1-27-19-17(20(32)28(2)22(27)33)31-14-16(23)18(25-21(31)26-19)24-8-9-29-10-12-30(13-11-29)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,24,25,26).
What are the key properties of 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione?
7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 513.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-dimethyl-8-[2-(4-phenylpiperazin-1-yl)ethylamino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11409679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).