4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile

C21H20N6O2 — CID 69199350

IUPAC4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4ccc(C#N)cc34)nc21
InChIInChI=1S/C21H20N6O2/c1-12(2)11-27-19-18(20(28)26(3)21(27)29)24-17(25-19)7-15-10-23-9-14-5-4-13(8-22)6-16(14)15/h4-6,9-10,12H,7,11H2,1-3H3,(H,24,25)
InChIKeyBRVCGZXZCGQWBJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.09
Rot. Bonds4

About 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile

4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile (PubChem CID 69199350) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile
PubChem CID69199350
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4ccc(C#N)cc34)nc21
InChIInChI=1S/C21H20N6O2/c1-12(2)11-27-19-18(20(28)26(3)21(27)29)24-17(25-19)7-15-10-23-9-14-5-4-13(8-22)6-16(14)15/h4-6,9-10,12H,7,11H2,1-3H3,(H,24,25)
InChIKeyBRVCGZXZCGQWBJ-UHFFFAOYSA-N
XLogP2.09
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile?
The IUPAC name of 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile (CID 69199350) is 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile.
What is the SMILES notation for 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile?
The canonical SMILES for 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(Cc3cncc4ccc(C#N)cc34)nc21.
What is the InChIKey of 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile?
The InChIKey is BRVCGZXZCGQWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12(2)11-27-19-18(20(28)26(3)21(27)29)24-17(25-19)7-15-10-23-9-14-5-4-13(8-22)6-16(14)15/h4-6,9-10,12H,7,11H2,1-3H3,(H,24,25).
What are the key properties of 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile?
4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]methyl]isoquinoline-6-carbonitrile is sourced from PubChem (CID 69199350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).