4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C24H27N6O+ — CID 6966719

IUPAC4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCCOc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6O/c1-2-31-21-10-8-19(9-11-21)17-28-12-14-29(15-13-28)23-22-16-27-30(24(22)26-18-25-23)20-6-4-3-5-7-20/h3-11,16,18H,2,12-15,17H2,1H3/p+1
InChIKeyRETNTHCDGFYJTP-UHFFFAOYSA-O
MW415.52 g/mol
LogP2.12
Rot. Bonds6

About 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 6966719) has the molecular formula C24H27N6O+ and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID6966719
Molecular FormulaC24H27N6O+
Molecular Weight415.52 g/mol
Exact Mass415.22
IUPAC Name4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCCOc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N6O/c1-2-31-21-10-8-19(9-11-21)17-28-12-14-29(15-13-28)23-22-16-27-30(24(22)26-18-25-23)20-6-4-3-5-7-20/h3-11,16,18H,2,12-15,17H2,1H3/p+1
InChIKeyRETNTHCDGFYJTP-UHFFFAOYSA-O
XLogP2.12
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
CID 7439304
1-phenyl-4-[4-(2-phenylethyl)piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
CID 6988765
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
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
N-(4-ethoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 875439
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412
2-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 950348
1-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82192766
N-cyclopropyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 127616498
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 6966719) is 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is CCOc1ccc(C[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RETNTHCDGFYJTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N6O/c1-2-31-21-10-8-19(9-11-21)17-28-12-14-29(15-13-28)23-22-16-27-30(24(22)26-18-25-23)20-6-4-3-5-7-20/h3-11,16,18H,2,12-15,17H2,1H3/p+1.
What are the key properties of 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 415.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 6966719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).