1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione

C20H24ClN5O2 — CID 25062925

IUPAC1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCCC1)n2C
InChIInChI=1S/C20H24ClN5O2/c1-3-10-25-17-16(23(2)19(22-17)24-11-4-5-12-24)18(27)26(20(25)28)13-14-6-8-15(21)9-7-14/h6-9H,3-5,10-13H2,1-2H3
InChIKeyLQLNPRAUEMCBDR-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.61
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 25062925) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID25062925
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCCC1)n2C
InChIInChI=1S/C20H24ClN5O2/c1-3-10-25-17-16(23(2)19(22-17)24-11-4-5-12-24)18(27)26(20(25)28)13-14-6-8-15(21)9-7-14/h6-9H,3-5,10-13H2,1-2H3
InChIKeyLQLNPRAUEMCBDR-UHFFFAOYSA-N
XLogP2.61
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
CID 25063186
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
CID 158376153
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
7-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-8-piperidin-1-yl-3-propylpurine-2,6-dione
CID 10003774
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
3-[(4-chlorophenyl)methyl]-9-cyclohexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3751790
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 25062925) is 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCCC1)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is LQLNPRAUEMCBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-3-10-25-17-16(23(2)19(22-17)24-11-4-5-12-24)18(27)26(20(25)28)13-14-6-8-15(21)9-7-14/h6-9H,3-5,10-13H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 401.90 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 25062925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).