7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

C24H26N8O2 — CID 11374531

IUPAC7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C24H26N8O2/c1-4-5-12-31-20-21(28-23(31)30-13-10-25-11-14-30)29(3)24(34)32(22(20)33)15-19-26-16(2)17-8-6-7-9-18(17)27-19/h6-9,25H,10-15H2,1-3H3
InChIKeyXTKKBNBCZVXQHF-UHFFFAOYSA-N
MW458.53 g/mol
LogP0.63
Rot. Bonds4

About 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 11374531) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
PubChem CID11374531
Molecular FormulaC24H26N8O2
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C24H26N8O2/c1-4-5-12-31-20-21(28-23(31)30-13-10-25-11-14-30)29(3)24(34)32(22(20)33)15-19-26-16(2)17-8-6-7-9-18(17)27-19/h6-9,25H,10-15H2,1-3H3
InChIKeyXTKKBNBCZVXQHF-UHFFFAOYSA-N
XLogP0.63
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (CID 11374531) is 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is XTKKBNBCZVXQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-4-5-12-31-20-21(28-23(31)30-13-10-25-11-14-30)29(3)24(34)32(22(20)33)15-19-26-16(2)17-8-6-7-9-18(17)27-19/h6-9,25H,10-15H2,1-3H3.
What are the key properties of 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 458.53 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 11374531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).