1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H33N7O2 — CID 3073449

IUPAC1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-8-13-30(23(31)25-21)12-7-6-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3
InChIKeyMHMIJKZAFZPTOO-UHFFFAOYSA-N
MW451.58 g/mol
LogP1.25
Rot. Bonds6

About 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3073449) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3073449
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-8-13-30(23(31)25-21)12-7-6-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3
InChIKeyMHMIJKZAFZPTOO-UHFFFAOYSA-N
XLogP1.25
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 51.25
H-Bond Donors ≤ 50
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-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3073449) is 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3CCCCN2CCN(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MHMIJKZAFZPTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-26-21-20(22(32)27(2)24(26)33)31-14-8-13-30(23(31)25-21)12-7-6-11-28-15-17-29(18-16-28)19-9-4-3-5-10-19/h3-5,9-10H,6-8,11-18H2,1-2H3.
What are the key properties of 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 451.58 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-[4-(4-phenylpiperazin-1-yl)butyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3073449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).