2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane

C25H33N7O4 — CID 164595463

IUPAC2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane
SMILESCC.CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H27N7O4.C2H6/c1-4-5-13-29-18-19(26-22(29)28-11-7-6-8-12-28)27(3)23(34)30(20(18)31)14-16-15(21(32)33)9-10-17(24-2)25-16;1-2/h9-10H,6-8,11-14H2,1-3H3,(H,24,25)(H,32,33);1-2H3
InChIKeyBAUPZQSPAGGPII-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.12
Rot. Bonds6

About 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane

2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane (PubChem CID 164595463) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane
PubChem CID164595463
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane
SMILESCC.CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H27N7O4.C2H6/c1-4-5-13-29-18-19(26-22(29)28-11-7-6-8-12-28)27(3)23(34)30(20(18)31)14-16-15(21(32)33)9-10-17(24-2)25-16;1-2/h9-10H,6-8,11-14H2,1-3H3,(H,24,25)(H,32,33);1-2H3
InChIKeyBAUPZQSPAGGPII-UHFFFAOYSA-N
XLogP2.12
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane?
The IUPAC name of 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane (CID 164595463) is 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane is CC.CC#CCn1c(N2CCCCC2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane?
The InChIKey is BAUPZQSPAGGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4.C2H6/c1-4-5-13-29-18-19(26-22(29)28-11-7-6-8-12-28)27(3)23(34)30(20(18)31)14-16-15(21(32)33)9-10-17(24-2)25-16;1-2/h9-10H,6-8,11-14H2,1-3H3,(H,24,25)(H,32,33);1-2H3.
What are the key properties of 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane?
2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane has a molecular weight of 495.58 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-1-yl)methyl]-6-(methylamino)pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 164595463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).