4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile

C21H21N5O4 — CID 88896655

IUPAC4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(CCCC#N)c1=O
InChIInChI=1S/C21H21N5O4/c1-5-11-26-20(27)17-19(25(21(26)28)12-7-6-10-22)23-18(24(17)2)14-8-9-15(29-3)16(13-14)30-4/h1,8-9,13H,6-7,11-12H2,2-4H3
InChIKeyMTWQQWCBTROTOA-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.52
Rot. Bonds7

About 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile

4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile (PubChem CID 88896655) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
PubChem CID88896655
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(CCCC#N)c1=O
InChIInChI=1S/C21H21N5O4/c1-5-11-26-20(27)17-19(25(21(26)28)12-7-6-10-22)23-18(24(17)2)14-8-9-15(29-3)16(13-14)30-4/h1,8-9,13H,6-7,11-12H2,2-4H3
InChIKeyMTWQQWCBTROTOA-UHFFFAOYSA-N
XLogP1.52
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile?
The IUPAC name of 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile (CID 88896655) is 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile.
What is the SMILES notation for 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile?
The canonical SMILES for 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile is C#CCn1c(=O)c2c(nc(-c3ccc(OC)c(OC)c3)n2C)n(CCCC#N)c1=O.
What is the InChIKey of 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile?
The InChIKey is MTWQQWCBTROTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-5-11-26-20(27)17-19(25(21(26)28)12-7-6-10-22)23-18(24(17)2)14-8-9-15(29-3)16(13-14)30-4/h1,8-9,13H,6-7,11-12H2,2-4H3.
What are the key properties of 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile?
4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile has a molecular weight of 407.43 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile is sourced from PubChem (CID 88896655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).