7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride

C22H25Cl3N6O2 — CID 3066597

IUPAC7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCCNC(c2ccncc2)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O2.2ClH/c1-27-20-19(21(30)28(2)22(27)31)29(14-26-20)13-3-10-25-18(16-8-11-24-12-9-16)15-4-6-17(23)7-5-15;;/h4-9,11-12,14,18,25H,3,10,13H2,1-2H3;2*1H
InChIKeyLMUCCOOVNNQEBC-UHFFFAOYSA-N
MW511.84 g/mol
LogP3.10
Rot. Bonds7

About 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride

7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride (PubChem CID 3066597) has the molecular formula C22H25Cl3N6O2 and a molecular weight of 511.84 g/mol. Its IUPAC name is 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
PubChem CID3066597
Molecular FormulaC22H25Cl3N6O2
Molecular Weight511.84 g/mol
Exact Mass510.11
IUPAC Name7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCCNC(c2ccncc2)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O2.2ClH/c1-27-20-19(21(30)28(2)22(27)31)29(14-26-20)13-3-10-25-18(16-8-11-24-12-9-16)15-4-6-17(23)7-5-15;;/h4-9,11-12,14,18,25H,3,10,13H2,1-2H3;2*1H
InChIKeyLMUCCOOVNNQEBC-UHFFFAOYSA-N
XLogP3.10
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-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

Related Compounds

Saripidem
CID 3058746
Etc-159
CID 86280523
Asn-007
CID 124122366
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-2-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46900258
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Pimefyllin
CID 65597
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
Sa-(+)-(6-(Aminomethyl)-5-(2,4-Dichlorophenyl)-7-Methylimidazo[1,2-A]pyrimidin-2-Yl)(Morpholino)methanone
CID 11546261
Psb-KD107
CID 44437220
N-(2-Chlorophenyl)-6-(4-piperidinyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 46175113

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The IUPAC name of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride (CID 3066597) is 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride.
What is the SMILES notation for 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The canonical SMILES for 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride is Cl.Cl.Cn1c(=O)c2c(ncn2CCCNC(c2ccncc2)c2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
The InChIKey is LMUCCOOVNNQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2.2ClH/c1-27-20-19(21(30)28(2)22(27)31)29(14-26-20)13-3-10-25-18(16-8-11-24-12-9-16)15-4-6-17(23)7-5-15;;/h4-9,11-12,14,18,25H,3,10,13H2,1-2H3;2*1H.
What are the key properties of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride?
7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride has a molecular weight of 511.84 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione;dihydrochloride is sourced from PubChem (CID 3066597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).