9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C28H38ClN7O3 — CID 72696521

IUPAC9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIInChI=1S/C28H38ClN7O3/c1-3-11-35-25-24(26(38)36(12-4-2)28(35)39)34-14-5-13-33(27(34)30-25)15-10-23(37)32-18-16-31(17-19-32)20-21-6-8-22(29)9-7-21/h6-9H,3-5,10-20H2,1-2H3
InChIKeyMWTMYRQCVAZQKO-UHFFFAOYSA-N
MW556.11 g/mol
LogP2.78
Rot. Bonds9

About 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72696521) has the molecular formula C28H38ClN7O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72696521
Molecular FormulaC28H38ClN7O3
Molecular Weight556.11 g/mol
Exact Mass555.27
IUPAC Name9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIInChI=1S/C28H38ClN7O3/c1-3-11-35-25-24(26(38)36(12-4-2)28(35)39)34-14-5-13-33(27(34)30-25)15-10-23(37)32-18-16-31(17-19-32)20-21-6-8-22(29)9-7-21/h6-9H,3-5,10-20H2,1-2H3
InChIKeyMWTMYRQCVAZQKO-UHFFFAOYSA-N
XLogP2.78
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72696521) is 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O.
What is the InChIKey of 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MWTMYRQCVAZQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3/c1-3-11-35-25-24(26(38)36(12-4-2)28(35)39)34-14-5-13-33(27(34)30-25)15-10-23(37)32-18-16-31(17-19-32)20-21-6-8-22(29)9-7-21/h6-9H,3-5,10-20H2,1-2H3.
What are the key properties of 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 556.11 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72696521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).