8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C24H30F2N6O2 — CID 57499052

IUPAC8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1cc(F)cc(F)c1)c(=O)n2C
InChIInChI=1S/C24H30F2N6O2/c1-15(2)6-9-31-20-21(28-23(31)30-8-4-5-19(27)14-30)29(3)24(34)32(22(20)33)10-7-16-11-17(25)13-18(26)12-16/h6,11-13,19H,4-5,7-10,14,27H2,1-3H3
InChIKeyCKEMGNNBAURFTP-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.31
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499052) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499052
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1cc(F)cc(F)c1)c(=O)n2C
InChIInChI=1S/C24H30F2N6O2/c1-15(2)6-9-31-20-21(28-23(31)30-8-4-5-19(27)14-30)29(3)24(34)32(22(20)33)10-7-16-11-17(25)13-18(26)12-16/h6,11-13,19H,4-5,7-10,14,27H2,1-3H3
InChIKeyCKEMGNNBAURFTP-UHFFFAOYSA-N
XLogP2.31
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
CID 57499323
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinic acid
CID 174454845
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499052) is 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1cc(F)cc(F)c1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is CKEMGNNBAURFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-15(2)6-9-31-20-21(28-23(31)30-8-4-5-19(27)14-30)29(3)24(34)32(22(20)33)10-7-16-11-17(25)13-18(26)12-16/h6,11-13,19H,4-5,7-10,14,27H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 472.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).