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

C18H31Cl2N7O2 — CID 3073435

IUPAC1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
SMILESCN1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl
InChIInChI=1S/C18H29N7O2.2ClH/c1-20-10-12-23(13-11-20)6-4-7-24-8-5-9-25-14-15(19-17(24)25)21(2)18(27)22(3)16(14)26;;/h4-13H2,1-3H3;2*1H
InChIKeyRXWQSJOVSHAOTE-UHFFFAOYSA-N
MW448.40 g/mol
LogP0.12
Rot. Bonds4

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

1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride (PubChem CID 3073435) has the molecular formula C18H31Cl2N7O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
PubChem CID3073435
Molecular FormulaC18H31Cl2N7O2
Molecular Weight448.40 g/mol
Exact Mass447.19
IUPAC Name1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride
SMILESCN1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl
InChIInChI=1S/C18H29N7O2.2ClH/c1-20-10-12-23(13-11-20)6-4-7-24-8-5-9-25-14-15(19-17(24)25)21(2)18(27)22(3)16(14)26;;/h4-13H2,1-3H3;2*1H
InChIKeyRXWQSJOVSHAOTE-UHFFFAOYSA-N
XLogP0.12
TPSA71.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride 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 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride (CID 3073435) is 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride is CN1CCN(CCCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1.Cl.Cl.
What is the InChIKey of 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is RXWQSJOVSHAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2.2ClH/c1-20-10-12-23(13-11-20)6-4-7-24-8-5-9-25-14-15(19-17(24)25)21(2)18(27)22(3)16(14)26;;/h4-13H2,1-3H3;2*1H.
What are the key properties of 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride?
1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 448.40 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-9-[3-(4-methylpiperazin-1-yl)propyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 3073435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).