1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine

C25H27N6+ — CID 7773711

IUPAC1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(c2ncnc3c2cnn3Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6/c1-3-8-21(9-4-1)12-7-13-29-14-16-30(17-15-29)24-23-18-28-31(25(23)27-20-26-24)19-22-10-5-2-6-11-22/h1-12,18,20H,13-17,19H2/p+1/b12-7+
InChIKeyHEHLQOSEUZRMFT-KPKJPENVSA-O
MW411.53 g/mol
LogP2.29
Rot. Bonds6

About 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine

1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 7773711) has the molecular formula C25H27N6+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID7773711
Molecular FormulaC25H27N6+
Molecular Weight411.53 g/mol
Exact Mass411.23
IUPAC Name1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(c2ncnc3c2cnn3Cc2ccccc2)CC1
InChIInChI=1S/C25H26N6/c1-3-8-21(9-4-1)12-7-13-29-14-16-30(17-15-29)24-23-18-28-31(25(23)27-20-26-24)19-22-10-5-2-6-11-22/h1-12,18,20H,13-17,19H2/p+1/b12-7+
InChIKeyHEHLQOSEUZRMFT-KPKJPENVSA-O
XLogP2.29
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538
1-phenyl-4-[4-(2-phenylethyl)piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine
CID 6988765
4-(4-benzylpiperazin-4-ium-1-yl)-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidine
CID 7439304
7-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-5H-pyrimido[5,4-b]indole
CID 2015860
4-(3,5-dimethylpiperidin-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
CID 3659259
1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 142925913
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16729550
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
4-[4-[(4-ethoxyphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 6966719
4-[1-(2-phenoxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 1098828
1-[(2-chlorophenyl)methyl]-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 27825659
1-benzyl-N-naphthalen-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 1069524

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine (CID 7773711) is 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine is C(=C/c1ccccc1)\C[NH+]1CCN(c2ncnc3c2cnn3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is HEHLQOSEUZRMFT-KPKJPENVSA-O. The full InChI is InChI=1S/C25H26N6/c1-3-8-21(9-4-1)12-7-13-29-14-16-30(17-15-29)24-23-18-28-31(25(23)27-20-26-24)19-22-10-5-2-6-11-22/h1-12,18,20H,13-17,19H2/p+1/b12-7+.
What are the key properties of 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 411.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 7773711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).