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

C25H20N6O — CID 46238067

IUPAC1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIInChI=1S/C25H20N6O/c32-25(26-20-14-8-3-9-15-20)29-23-21-17-31(16-18-10-4-1-5-11-18)30-24(21)28-22(27-23)19-12-6-2-7-13-19/h1-15,17H,16H2,(H2,26,27,28,29,30,32)
InChIKeyRPQTVLZPPZHYEE-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.19
Rot. Bonds5

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

1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea (PubChem CID 46238067) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea
PubChem CID46238067
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIInChI=1S/C25H20N6O/c32-25(26-20-14-8-3-9-15-20)29-23-21-17-31(16-18-10-4-1-5-11-18)30-24(21)28-22(27-23)19-12-6-2-7-13-19/h1-15,17H,16H2,(H2,26,27,28,29,30,32)
InChIKeyRPQTVLZPPZHYEE-UHFFFAOYSA-N
XLogP5.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-phenylurea?
The IUPAC name of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea (CID 46238067) is 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea.
What is the SMILES notation for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea?
The canonical SMILES for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12.
What is the InChIKey of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea?
The InChIKey is RPQTVLZPPZHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c32-25(26-20-14-8-3-9-15-20)29-23-21-17-31(16-18-10-4-1-5-11-18)30-24(21)28-22(27-23)19-12-6-2-7-13-19/h1-15,17H,16H2,(H2,26,27,28,29,30,32).
What are the key properties of 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea?
1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea has a molecular weight of 420.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-phenylurea is sourced from PubChem (CID 46238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).