4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine

C23H25N6O+ — CID 7439304

IUPAC4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(-n2ncc3c(N4CC[NH+](Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H24N6O/c1-30-20-9-7-19(8-10-20)29-23-21(15-26-29)22(24-17-25-23)28-13-11-27(12-14-28)16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3/p+1
InChIKeyGWGXKLPOBVUBID-UHFFFAOYSA-O
MW401.49 g/mol
LogP1.73
Rot. Bonds5

About 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine

4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 7439304) has the molecular formula C23H25N6O+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID7439304
Molecular FormulaC23H25N6O+
Molecular Weight401.49 g/mol
Exact Mass401.21
IUPAC Name4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(-n2ncc3c(N4CC[NH+](Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C23H24N6O/c1-30-20-9-7-19(8-10-20)29-23-21(15-26-29)22(24-17-25-23)28-13-11-27(12-14-28)16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3/p+1
InChIKeyGWGXKLPOBVUBID-UHFFFAOYSA-O
XLogP1.73
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 6966719
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
1-phenyl-4-[4-(2-phenylethyl)piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
CID 6988765
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
(2S,6R)-4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866557
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
4-(4-benzylpiperidin-1-yl)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 7205389
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412
4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 72547760
2-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 950348
1-(4-methoxyphenyl)-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 11896077

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine (CID 7439304) is 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine is COc1ccc(-n2ncc3c(N4CC[NH+](Cc5ccccc5)CC4)ncnc32)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is GWGXKLPOBVUBID-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N6O/c1-30-20-9-7-19(8-10-20)29-23-21(15-26-29)22(24-17-25-23)28-13-11-27(12-14-28)16-18-5-3-2-4-6-18/h2-10,15,17H,11-14,16H2,1H3/p+1.
What are the key properties of 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine?
4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 401.49 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 7439304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).