1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea

C26H22N6O2 — CID 135869422

IUPAC1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33)
InChIKeyKWLJKBRDRWIQLZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.40
Rot. Bonds6

About 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea

1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (PubChem CID 135869422) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
PubChem CID135869422
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33)
InChIKeyKWLJKBRDRWIQLZ-UHFFFAOYSA-N
XLogP4.40
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea with MolForge

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Related Compounds

1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
SR-318
CID 139030333
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
5-(Benzylamino-methyl)-1-phenyl-3-p-tolyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135418010
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869423

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (CID 135869422) is 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is O=C(Nc1ccc(Cc2ccccc2)cc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The InChIKey is KWLJKBRDRWIQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c33-25-23-16-32(31-24(23)27-17-28-25)15-20-8-12-22(13-9-20)30-26(34)29-21-10-6-19(7-11-21)14-18-4-2-1-3-5-18/h1-13,16-17H,14-15H2,(H2,29,30,34)(H,27,28,31,33).
What are the key properties of 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea has a molecular weight of 450.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 135869422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).