8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione

C23H30N8O2 — CID 174991110

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)c1nc(C)cc(C)n1)c(=O)n2C
InChIInChI=1S/C23H30N8O2/c1-6-7-11-30-18-20(27-22(30)29-10-8-9-17(24)13-29)28(5)23(33)31(21(18)32)16(4)19-25-14(2)12-15(3)26-19/h12,16-17H,8-11,13,24H2,1-5H3/t16?,17-/m1/s1
InChIKeyBAZBNJVJZJVMFG-ZYMOGRSISA-N
MW450.55 g/mol
LogP0.86
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione (PubChem CID 174991110) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
PubChem CID174991110
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)c1nc(C)cc(C)n1)c(=O)n2C
InChIInChI=1S/C23H30N8O2/c1-6-7-11-30-18-20(27-22(30)29-10-8-9-17(24)13-29)28(5)23(33)31(21(18)32)16(4)19-25-14(2)12-15(3)26-19/h12,16-17H,8-11,13,24H2,1-5H3/t16?,17-/m1/s1
InChIKeyBAZBNJVJZJVMFG-ZYMOGRSISA-N
XLogP0.86
TPSA116.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
CID 174991345
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(3-aminopiperidin-1-yl)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 68834171
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
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-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
CID 91555783
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 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) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(C(C)c1nc(C)cc(C)n1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione?
The InChIKey is BAZBNJVJZJVMFG-ZYMOGRSISA-N. The full InChI is InChI=1S/C23H30N8O2/c1-6-7-11-30-18-20(27-22(30)29-10-8-9-17(24)13-29)28(5)23(33)31(21(18)32)16(4)19-25-14(2)12-15(3)26-19/h12,16-17H,8-11,13,24H2,1-5H3/t16?,17-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione has a molecular weight of 450.55 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 174991110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).