1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride

C17H29Cl2N7O2 — CID 3071598

IUPAC1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
SMILESCN1CCN(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl
InChIInChI=1S/C17H27N7O2.2ClH/c1-19-7-9-22(10-8-19)11-12-23-5-4-6-24-13-14(18-16(23)24)20(2)17(26)21(3)15(13)25;;/h4-12H2,1-3H3;2*1H
InChIKeyJHBWFZSERMEFRL-UHFFFAOYSA-N
MW434.37 g/mol
LogP-0.27
Rot. Bonds3

About 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride

1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride (PubChem CID 3071598) has the molecular formula C17H29Cl2N7O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
PubChem CID3071598
Molecular FormulaC17H29Cl2N7O2
Molecular Weight434.37 g/mol
Exact Mass433.18
IUPAC Name1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
SMILESCN1CCN(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl
InChIInChI=1S/C17H27N7O2.2ClH/c1-19-7-9-22(10-8-19)11-12-23-5-4-6-24-13-14(18-16(23)24)20(2)17(26)21(3)15(13)25;;/h4-12H2,1-3H3;2*1H
InChIKeyJHBWFZSERMEFRL-UHFFFAOYSA-N
XLogP-0.27
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride (CID 3071598) is 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride is CN1CCN(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl.
What is the InChIKey of 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is JHBWFZSERMEFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2.2ClH/c1-19-7-9-22(10-8-19)11-12-23-5-4-6-24-13-14(18-16(23)24)20(2)17(26)21(3)15(13)25;;/h4-12H2,1-3H3;2*1H.
What are the key properties of 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-[2-(4-methylpiperazin-1-yl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 3071598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).