8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione

C20H19ClN6O2 — CID 52810471

IUPAC8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nn(-c3ccccc3)c3c2CCC3)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2/c1-24-17-16(18(28)25(2)20(24)29)26(19(21)22-17)11-14-13-9-6-10-15(13)27(23-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyXJNLENDXQQFFEU-UHFFFAOYSA-N
MW410.87 g/mol
LogP1.81
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione (PubChem CID 52810471) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione
PubChem CID52810471
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nn(-c3ccccc3)c3c2CCC3)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2/c1-24-17-16(18(28)25(2)20(24)29)26(19(21)22-17)11-14-13-9-6-10-15(13)27(23-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyXJNLENDXQQFFEU-UHFFFAOYSA-N
XLogP1.81
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione with MolForge

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Related Compounds

5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 27891017
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
CID 24530524
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione (CID 52810471) is 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2nn(-c3ccccc3)c3c2CCC3)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione?
The InChIKey is XJNLENDXQQFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-24-17-16(18(28)25(2)20(24)29)26(19(21)22-17)11-14-13-9-6-10-15(13)27(23-14)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione has a molecular weight of 410.87 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 52810471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).