1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione

C22H28ClN5O3 — CID 25063186

IUPAC1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCC[C@H]1COC)n2C
InChIInChI=1S/C22H28ClN5O3/c1-4-11-27-19-18(25(2)21(24-19)26-12-5-6-17(26)14-31-3)20(29)28(22(27)30)13-15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m0/s1
InChIKeyIXLOCLBFPJYWEL-KRWDZBQOSA-N
MW445.95 g/mol
LogP2.62
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione (PubChem CID 25063186) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
PubChem CID25063186
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCC[C@H]1COC)n2C
InChIInChI=1S/C22H28ClN5O3/c1-4-11-27-19-18(25(2)21(24-19)26-12-5-6-17(26)14-31-3)20(29)28(22(27)30)13-15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m0/s1
InChIKeyIXLOCLBFPJYWEL-KRWDZBQOSA-N
XLogP2.62
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
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
3-[(4-chlorophenyl)methyl]-9-cyclohexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3751790
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887931
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione (CID 25063186) is 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N1CCC[C@H]1COC)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is IXLOCLBFPJYWEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-4-11-27-19-18(25(2)21(24-19)26-12-5-6-17(26)14-31-3)20(29)28(22(27)30)13-15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 445.95 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 25063186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).