7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione

C23H24N8O2 — CID 68840359

IUPAC7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ncncc3c1)c(=O)n2C
InChIInChI=1S/C23H24N8O2/c1-3-4-9-30-19-20(27-22(30)29-10-7-24-8-11-29)28(2)23(33)31(21(19)32)14-16-5-6-18-17(12-16)13-25-15-26-18/h5-6,12-13,15,24H,7-11,14H2,1-2H3
InChIKeyFLHUSTWYXVFBHQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP0.32
Rot. Bonds4

About 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione (PubChem CID 68840359) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
PubChem CID68840359
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ncncc3c1)c(=O)n2C
InChIInChI=1S/C23H24N8O2/c1-3-4-9-30-19-20(27-22(30)29-10-7-24-8-11-29)28(2)23(33)31(21(19)32)14-16-5-6-18-17(12-16)13-25-15-26-18/h5-6,12-13,15,24H,7-11,14H2,1-2H3
InChIKeyFLHUSTWYXVFBHQ-UHFFFAOYSA-N
XLogP0.32
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029816
7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
CID 68839957
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
CID 122189870
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one
CID 23070898
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione (CID 68840359) is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc3ncncc3c1)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione?
The InChIKey is FLHUSTWYXVFBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-3-4-9-30-19-20(27-22(30)29-10-7-24-8-11-29)28(2)23(33)31(21(19)32)14-16-5-6-18-17(12-16)13-25-15-26-18/h5-6,12-13,15,24H,7-11,14H2,1-2H3.
What are the key properties of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione?
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione has a molecular weight of 444.50 g/mol, XLogP of 0.32, 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-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 68840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).