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

C20H18N6O2 — CID 135869423

IUPAC1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27)
InChIKeyNOIUADKJVSEBBY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.49
Rot. Bonds5

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

1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (PubChem CID 135869423) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
PubChem CID135869423
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27)
InChIKeyNOIUADKJVSEBBY-UHFFFAOYSA-N
XLogP2.49
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
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
1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 132259554
SR-318
CID 139030333
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (CID 135869423) is 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The InChIKey is NOIUADKJVSEBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c27-19-17-12-26(25-18(17)22-13-23-19)11-15-6-8-16(9-7-15)24-20(28)21-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,21,24,28)(H,22,23,25,27).
What are the key properties of 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea has a molecular weight of 374.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 135869423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).