8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione

C23H29N7O3S — CID 68834171

IUPAC8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C(Nc1ccccc1)S(C)=O)c(=O)n2C
InChIInChI=1S/C23H29N7O3S/c1-4-5-14-29-18-19(26-21(29)28-13-9-10-16(24)15-28)27(2)23(32)30(20(18)31)22(34(3)33)25-17-11-7-6-8-12-17/h6-8,11-12,16,22,25H,9-10,13-15,24H2,1-3H3
InChIKeyOTRHFJTZEHZZPN-UHFFFAOYSA-N
MW483.60 g/mol
LogP0.79
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione (PubChem CID 68834171) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
PubChem CID68834171
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C(Nc1ccccc1)S(C)=O)c(=O)n2C
InChIInChI=1S/C23H29N7O3S/c1-4-5-14-29-18-19(26-21(29)28-13-9-10-16(24)15-28)27(2)23(32)30(20(18)31)22(34(3)33)25-17-11-7-6-8-12-17/h6-8,11-12,16,22,25H,9-10,13-15,24H2,1-3H3
InChIKeyOTRHFJTZEHZZPN-UHFFFAOYSA-N
XLogP0.79
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
CID 174991110
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 11431677
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylpurine-2,6-dione
CID 66753881
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
CID 68832501
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
CID 10253227

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione (CID 68834171) is 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(C(Nc1ccccc1)S(C)=O)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione?
The InChIKey is OTRHFJTZEHZZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-4-5-14-29-18-19(26-21(29)28-13-9-10-16(24)15-28)27(2)23(32)30(20(18)31)22(34(3)33)25-17-11-7-6-8-12-17/h6-8,11-12,16,22,25H,9-10,13-15,24H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione has a molecular weight of 483.60 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 68834171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).