8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione

C20H29N7O4 — CID 16855727

IUPAC8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C
InChIInChI=1S/C20H29N7O4/c1-14-13-15(2)27(22-14)19-21-17-16(25(19)9-10-30-4)18(28)26(20(29)23(17)3)6-5-24-7-11-31-12-8-24/h13H,5-12H2,1-4H3
InChIKeyPPHMDUXTVIYYRT-UHFFFAOYSA-N
MW431.50 g/mol
LogP-0.32
Rot. Bonds7

About 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione (PubChem CID 16855727) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione
PubChem CID16855727
Molecular FormulaC20H29N7O4
Molecular Weight431.50 g/mol
Exact Mass431.23
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C
InChIInChI=1S/C20H29N7O4/c1-14-13-15(2)27(22-14)19-21-17-16(25(19)9-10-30-4)18(28)26(20(29)23(17)3)6-5-24-7-11-31-12-8-24/h13H,5-12H2,1-4H3
InChIKeyPPHMDUXTVIYYRT-UHFFFAOYSA-N
XLogP-0.32
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione (CID 16855727) is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione is COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione?
The InChIKey is PPHMDUXTVIYYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-14-13-15(2)27(22-14)19-21-17-16(25(19)9-10-30-4)18(28)26(20(29)23(17)3)6-5-24-7-11-31-12-8-24/h13H,5-12H2,1-4H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione has a molecular weight of 431.50 g/mol, XLogP of -0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 16855727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).