1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C21H30N6O3 — CID 16855996

IUPAC1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(C)c1C
InChIInChI=1S/C21H30N6O3/c1-11(2)26-16-17(22-19(26)27-14(5)12(3)13(4)23-27)24(9)20(30)25(18(16)29)10-15(28)21(6,7)8/h11H,10H2,1-9H3
InChIKeyQPILDMQHWVQPNF-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.20
Rot. Bonds4

About 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855996) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855996
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(C)c1C
InChIInChI=1S/C21H30N6O3/c1-11(2)26-16-17(22-19(26)27-14(5)12(3)13(4)23-27)24(9)20(30)25(18(16)29)10-15(28)21(6,7)8/h11H,10H2,1-9H3
InChIKeyQPILDMQHWVQPNF-UHFFFAOYSA-N
XLogP2.20
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855996) is 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(C)c1C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is QPILDMQHWVQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-11(2)26-16-17(22-19(26)27-14(5)12(3)13(4)23-27)24(9)20(30)25(18(16)29)10-15(28)21(6,7)8/h11H,10H2,1-9H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 414.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-propan-2-yl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).