2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile

C17H19N9O — CID 155798977

IUPAC2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCOCCn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21
InChIInChI=1S/C17H19N9O/c1-27-9-8-26-12-22-14-15(20-11-21-16(14)26)24-4-6-25(7-5-24)17-19-3-2-13(10-18)23-17/h2-3,11-12H,4-9H2,1H3
InChIKeyXOEMNANISHHMPX-UHFFFAOYSA-N
MW365.40 g/mol
LogP0.46
Rot. Bonds5

About 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile

2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 155798977) has the molecular formula C17H19N9O and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID155798977
Molecular FormulaC17H19N9O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCOCCn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21
InChIInChI=1S/C17H19N9O/c1-27-9-8-26-12-22-14-15(20-11-21-16(14)26)24-4-6-25(7-5-24)17-19-3-2-13(10-18)23-17/h2-3,11-12H,4-9H2,1H3
InChIKeyXOEMNANISHHMPX-UHFFFAOYSA-N
XLogP0.46
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 155980592
9-(2-methoxyethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)purine
CID 165433645
6-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-9-(2-methoxyethyl)purine
CID 155798891
9-(2-methoxyethyl)-6-piperazin-1-ylpurine
CID 155941203
6-[4-(4-fluorophenyl)piperazin-1-yl]-9-(2-methoxyethyl)purine
CID 154829257
1-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]ethanone
CID 166601299
9-(2-methoxyethyl)-6-[4-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperazin-1-yl]purine
CID 155975537
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
9-(2-methoxyethyl)-6-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]purine
CID 163344885
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
CID 155798340
6-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 155975615
2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107545460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile (CID 155798977) is 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile is COCCn1cnc2c(N3CCN(c4nccc(C#N)n4)CC3)ncnc21.
What is the InChIKey of 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is XOEMNANISHHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O/c1-27-9-8-26-12-22-14-15(20-11-21-16(14)26)24-4-6-25(7-5-24)17-19-3-2-13(10-18)23-17/h2-3,11-12H,4-9H2,1H3.
What are the key properties of 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 365.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(2-methoxyethyl)purin-6-yl]piperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).