7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

C24H27N9O2 — CID 122189870

IUPAC7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
InChIInChI=1S/C24H27N9O2/c1-4-5-13-31-20-21(26-23(31)30-14-11-25-12-15-30)29(3)24(35)32(22(20)34)16-19-17(2)27-33(28-19)18-9-7-6-8-10-18/h6-10,25H,11-16H2,1-3H3
InChIKeyZCFQBRPVMCXOFB-UHFFFAOYSA-N
MW473.54 g/mol
LogP0.27
Rot. Bonds5

About 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 122189870) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
PubChem CID122189870
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C
InChIInChI=1S/C24H27N9O2/c1-4-5-13-31-20-21(26-23(31)30-14-11-25-12-15-30)29(3)24(35)32(22(20)34)16-19-17(2)27-33(28-19)18-9-7-6-8-10-18/h6-10,25H,11-16H2,1-3H3
InChIKeyZCFQBRPVMCXOFB-UHFFFAOYSA-N
XLogP0.27
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione (CID 122189870) is 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nn(-c3ccccc3)nc1C)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is ZCFQBRPVMCXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-4-5-13-31-20-21(26-23(31)30-14-11-25-12-15-30)29(3)24(35)32(22(20)34)16-19-17(2)27-33(28-19)18-9-7-6-8-10-18/h6-10,25H,11-16H2,1-3H3.
What are the key properties of 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 473.54 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 122189870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).