8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione

C20H22N6O2 — CID 89356853

IUPAC8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
SMILESC#Cc1ccccc1Cn1c(N2CCCNCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H22N6O2/c1-3-14-7-4-5-8-15(14)13-26-16-17(24(2)20(28)23-18(16)27)22-19(26)25-11-6-9-21-10-12-25/h1,4-5,7-8,21H,6,9-13H2,2H3,(H,23,27,28)
InChIKeyUIIWWKWCUFWEBL-UHFFFAOYSA-N
MW378.44 g/mol
LogP0.25
Rot. Bonds3

About 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione

8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 89356853) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID89356853
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
SMILESC#Cc1ccccc1Cn1c(N2CCCNCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H22N6O2/c1-3-14-7-4-5-8-15(14)13-26-16-17(24(2)20(28)23-18(16)27)22-19(26)25-11-6-9-21-10-12-25/h1,4-5,7-8,21H,6,9-13H2,2H3,(H,23,27,28)
InChIKeyUIIWWKWCUFWEBL-UHFFFAOYSA-N
XLogP0.25
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione (CID 89356853) is 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione is C#Cc1ccccc1Cn1c(N2CCCNCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is UIIWWKWCUFWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-14-7-4-5-8-15(14)13-26-16-17(24(2)20(28)23-18(16)27)22-19(26)25-11-6-9-21-10-12-25/h1,4-5,7-8,21H,6,9-13H2,2H3,(H,23,27,28).
What are the key properties of 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione?
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 378.44 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 89356853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).