2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate

C24H31N6O4S- — CID 174454844

IUPAC2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(c1ccccc1)S(=O)[O-])c(=O)n2C
InChIInChI=1S/C24H32N6O4S/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(32)30(22(20)31)15-19(35(33)34)17-8-5-4-6-9-17/h4-6,8-9,11,18-19H,7,10,12-15,25H2,1-3H3,(H,33,34)/p-1
InChIKeyIVHJTEOGQBLUBN-UHFFFAOYSA-M
MW499.62 g/mol
LogP1.41
Rot. Bonds7

About 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate

2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate (PubChem CID 174454844) has the molecular formula C24H31N6O4S- and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate.

Molecular Properties

Compound Name2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
PubChem CID174454844
Molecular FormulaC24H31N6O4S-
Molecular Weight499.62 g/mol
Exact Mass499.21
IUPAC Name2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(c1ccccc1)S(=O)[O-])c(=O)n2C
InChIInChI=1S/C24H32N6O4S/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(32)30(22(20)31)15-19(35(33)34)17-8-5-4-6-9-17/h4-6,8-9,11,18-19H,7,10,12-15,25H2,1-3H3,(H,33,34)/p-1
InChIKeyIVHJTEOGQBLUBN-UHFFFAOYSA-M
XLogP1.41
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
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)-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-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
CID 10436036
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730
8-(3-aminopiperidin-1-yl)-1-(isoquinolin-4-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499140
[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate
CID 175241426
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate?
The IUPAC name of 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate (CID 174454844) is 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate.
What is the SMILES notation for 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate?
The canonical SMILES for 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(c1ccccc1)S(=O)[O-])c(=O)n2C.
What is the InChIKey of 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate?
The InChIKey is IVHJTEOGQBLUBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32N6O4S/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(32)30(22(20)31)15-19(35(33)34)17-8-5-4-6-9-17/h4-6,8-9,11,18-19H,7,10,12-15,25H2,1-3H3,(H,33,34)/p-1.
What are the key properties of 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate?
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate has a molecular weight of 499.62 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate is sourced from PubChem (CID 174454844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).