1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea

C26H22N6O2 — CID 46238068

IUPAC1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIInChI=1S/C26H22N6O2/c1-34-21-14-12-20(13-15-21)27-26(33)30-24-22-17-32(16-18-8-4-2-5-9-18)31-25(22)29-23(28-24)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3,(H2,27,28,29,30,31,33)
InChIKeyBXXPBGFODJITOZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.19
Rot. Bonds6

About 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea

1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea (PubChem CID 46238068) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea
PubChem CID46238068
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIInChI=1S/C26H22N6O2/c1-34-21-14-12-20(13-15-21)27-26(33)30-24-22-17-32(16-18-8-4-2-5-9-18)31-25(22)29-23(28-24)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3,(H2,27,28,29,30,31,33)
InChIKeyBXXPBGFODJITOZ-UHFFFAOYSA-N
XLogP5.19
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea (CID 46238068) is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1.
What is the InChIKey of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is BXXPBGFODJITOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-34-21-14-12-20(13-15-21)27-26(33)30-24-22-17-32(16-18-8-4-2-5-9-18)31-25(22)29-23(28-24)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3,(H2,27,28,29,30,31,33).
What are the key properties of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea?
1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 450.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 46238068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).