8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione

C26H30N6O4 — CID 68858300

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc(OC3CC3)c1)c(=O)n2C
InChIInChI=1S/C26H30N6O4/c1-3-4-13-31-22-23(28-25(31)30-12-6-8-18(27)15-30)29(2)26(35)32(24(22)34)16-21(33)17-7-5-9-20(14-17)36-19-10-11-19/h5,7,9,14,18-19H,6,8,10-13,15-16,27H2,1-2H3/t18-/m1/s1
InChIKeyKOEWYXZHBUEUDN-GOSISDBHSA-N
MW490.56 g/mol
LogP1.27
Rot. Bonds7

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

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (PubChem CID 68858300) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
PubChem CID68858300
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc(OC3CC3)c1)c(=O)n2C
InChIInChI=1S/C26H30N6O4/c1-3-4-13-31-22-23(28-25(31)30-12-6-8-18(27)15-30)29(2)26(35)32(24(22)34)16-21(33)17-7-5-9-20(14-17)36-19-10-11-19/h5,7,9,14,18-19H,6,8,10-13,15-16,27H2,1-2H3/t18-/m1/s1
InChIKeyKOEWYXZHBUEUDN-GOSISDBHSA-N
XLogP1.27
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.27
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
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
CID 68832501
2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-3-ylacetamide
CID 10253227
2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-ethylacetamide
CID 11756940
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 68830365
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
N-[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenyl]acetamide
CID 57499111
3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N-methylbenzamide;hydrochloride
CID 66754298
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione (CID 68858300) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1cccc(OC3CC3)c1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
The InChIKey is KOEWYXZHBUEUDN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-3-4-13-31-22-23(28-25(31)30-12-6-8-18(27)15-30)29(2)26(35)32(24(22)34)16-21(33)17-7-5-9-20(14-17)36-19-10-11-19/h5,7,9,14,18-19H,6,8,10-13,15-16,27H2,1-2H3/t18-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione has a molecular weight of 490.56 g/mol, XLogP of 1.27, 7 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-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 68858300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).