3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C22H31N7O2 — CID 16856177

IUPAC3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESC=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C
InChIInChI=1S/C22H31N7O2/c1-6-10-27-18-19(23-21(27)29-17(4)15(2)16(3)24-29)25(5)22(31)28(20(18)30)14-13-26-11-8-7-9-12-26/h6H,1,7-14H2,2-5H3
InChIKeyAFNBHZQJIPHXGA-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.68
Rot. Bonds6

About 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16856177) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16856177
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESC=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C
InChIInChI=1S/C22H31N7O2/c1-6-10-27-18-19(23-21(27)29-17(4)15(2)16(3)24-29)25(5)22(31)28(20(18)30)14-13-26-11-8-7-9-12-26/h6H,1,7-14H2,2-5H3
InChIKeyAFNBHZQJIPHXGA-UHFFFAOYSA-N
XLogP1.68
TPSA82.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856170
3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855929
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855920
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856070
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 16812231
1-(2-piperidin-1-ylethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 99841220
6-(2,3-dimethylphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589950
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16604792
6-(2,3-dimethylphenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16619038

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16856177) is 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C.
What is the InChIKey of 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is AFNBHZQJIPHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-6-10-27-18-19(23-21(27)29-17(4)15(2)16(3)24-29)25(5)22(31)28(20(18)30)14-13-26-11-8-7-9-12-26/h6H,1,7-14H2,2-5H3.
What are the key properties of 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 425.54 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16856177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).