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

C23H27BrN8O2 — CID 11180043

IUPAC7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)25-9-6-10-30-11-13-31(14-12-30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,25,26,27)
InChIKeyODQOBVAPJLPYJD-UHFFFAOYSA-N
MW527.43 g/mol
LogP1.67
Rot. Bonds6

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

7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 11180043) has the molecular formula C23H27BrN8O2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
PubChem CID11180043
Molecular FormulaC23H27BrN8O2
Molecular Weight527.43 g/mol
Exact Mass526.14
IUPAC Name7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)25-9-6-10-30-11-13-31(14-12-30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,25,26,27)
InChIKeyODQOBVAPJLPYJD-UHFFFAOYSA-N
XLogP1.67
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 51.67
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 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione (CID 11180043) is 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-bromo-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)c(Br)cn32)n(C)c1=O.
What is the InChIKey of 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ODQOBVAPJLPYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)25-9-6-10-30-11-13-31(14-12-30)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,25,26,27).
What are the key properties of 7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione?
7-bromo-1,3-dimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 527.43 g/mol, XLogP of 1.67, 6 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-[3-(4-phenylpiperazin-1-yl)propylamino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 11180043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).