3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide

C28H26N8O3 — CID 58638252

IUPAC3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide
SMILES[C-]#[N+]c1ccccc1Cn1c(Oc2cccnc2C(N)=O)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O
InChIInChI=1S/C28H26N8O3/c1-3-4-17-35-23-25(32-27(35)34-15-8-5-9-16-34)33-28(39-21-13-10-14-31-22(21)24(29)37)36(26(23)38)18-19-11-6-7-12-20(19)30-2/h6-7,10-14H,5,8-9,15-18H2,1H3,(H2,29,37)
InChIKeyXRKPABLGUFLLFZ-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.49
Rot. Bonds7

About 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide

3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide (PubChem CID 58638252) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide
PubChem CID58638252
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide
SMILES[C-]#[N+]c1ccccc1Cn1c(Oc2cccnc2C(N)=O)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O
InChIInChI=1S/C28H26N8O3/c1-3-4-17-35-23-25(32-27(35)34-15-8-5-9-16-34)33-28(39-21-13-10-14-31-22(21)24(29)37)36(26(23)38)18-19-11-6-7-12-20(19)30-2/h6-7,10-14H,5,8-9,15-18H2,1H3,(H2,29,37)
InChIKeyXRKPABLGUFLLFZ-UHFFFAOYSA-N
XLogP3.49
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 58638420
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
7-but-2-ynyl-2-chloro-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(4-cyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;4-[(7-but-2-ynyl-2-isocyano-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;4-[(7-but-2-ynyl-2-methylsulfanyl-6-oxo-8-piperidin-1-ylpurin-1-yl)methyl]benzonitrile;tris(2,2,2-trifluoroacetic acid)
CID 159195634
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
CID 58638235
tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
CID 162064347
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895

Frequently Asked Questions

What is the IUPAC name of 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide?
The IUPAC name of 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide (CID 58638252) is 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide is [C-]#[N+]c1ccccc1Cn1c(Oc2cccnc2C(N)=O)nc2nc(N3CCCCC3)n(CC#CC)c2c1=O.
What is the InChIKey of 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide?
The InChIKey is XRKPABLGUFLLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-3-4-17-35-23-25(32-27(35)34-15-8-5-9-16-34)33-28(39-21-13-10-14-31-22(21)24(29)37)36(26(23)38)18-19-11-6-7-12-20(19)30-2/h6-7,10-14H,5,8-9,15-18H2,1H3,(H2,29,37).
What are the key properties of 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide?
3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 58638252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).