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

C22H23ClN6O2 — CID 3066598

IUPAC7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNC(c2ccncc2)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O2/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
InChIKeyIRQJZABDMKDTJY-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.25
Rot. Bonds7

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

7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3066598) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3066598
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCNC(c2ccncc2)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H23ClN6O2/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
InChIKeyIRQJZABDMKDTJY-UHFFFAOYSA-N
XLogP2.25
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 102710
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CID 86280523
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6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(2-(pyridin-2-yl)ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
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1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
7-(4-CL-Benzyl)-8-((2-HO-ET)amino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3139403
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
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 3066598) is 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is 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?
The InChIKey is IRQJZABDMKDTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/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.
What are the key properties of 7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[[(4-chlorophenyl)-pyridin-4-ylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 438.92 g/mol, XLogP of 2.25, 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 is sourced from PubChem (CID 3066598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).