4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine

C21H28N7O+ — CID 7216427

IUPAC4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
SMILESCn1ncc2c(N3CCOCC3)nc(N3CC[NH+](Cc4ccccc4)CC3)nc21
InChIInChI=1S/C21H27N7O/c1-25-19-18(15-22-25)20(27-11-13-29-14-12-27)24-21(23-19)28-9-7-26(8-10-28)16-17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3/p+1
InChIKeyAJVJIYAVFLJQMO-UHFFFAOYSA-O
MW394.50 g/mol
LogP0.10
Rot. Bonds4

About 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine

4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine (PubChem CID 7216427) has the molecular formula C21H28N7O+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
PubChem CID7216427
Molecular FormulaC21H28N7O+
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
SMILESCn1ncc2c(N3CCOCC3)nc(N3CC[NH+](Cc4ccccc4)CC3)nc21
InChIInChI=1S/C21H27N7O/c1-25-19-18(15-22-25)20(27-11-13-29-14-12-27)24-21(23-19)28-9-7-26(8-10-28)16-17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3/p+1
InChIKeyAJVJIYAVFLJQMO-UHFFFAOYSA-O
XLogP0.10
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

4-[6-(4-ethylpiperazin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 53039070
N-benzyl-1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 8547141
4-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 7162577
6-(4-benzylpiperazin-1-yl)-4-(4-ethylpiperazin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine;hydrochloride
CID 146059672
[3-(1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]methanol
CID 51352898
4-[1-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine
CID 4556262
2-[4-(4-morpholin-4-ylquinazolin-2-yl)piperazin-1-ium-1-yl]ethanol
CID 7349238
4-[2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-yl]morpholine
CID 7349051
4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
CID 7439304
1-methyl-4-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 50795352
1-methyl-4-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pyrazolo[5,4-d]pyrimidine
CID 56912583
trimethyl-[2-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)ethynyl]silane
CID 174037487

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine (CID 7216427) is 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine is Cn1ncc2c(N3CCOCC3)nc(N3CC[NH+](Cc4ccccc4)CC3)nc21.
What is the InChIKey of 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
The InChIKey is AJVJIYAVFLJQMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N7O/c1-25-19-18(15-22-25)20(27-11-13-29-14-12-27)24-21(23-19)28-9-7-26(8-10-28)16-17-5-3-2-4-6-17/h2-6,15H,7-14,16H2,1H3/p+1.
What are the key properties of 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine?
4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine has a molecular weight of 394.50 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzylpiperazin-4-ium-1-yl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 7216427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).