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

C20H18N6O3 — CID 135869429

IUPAC1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27)
InChIKeyYGXUTTFHTNBHCM-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.82
Rot. Bonds5

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

1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (PubChem CID 135869429) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
PubChem CID135869429
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27)
InChIKeyYGXUTTFHTNBHCM-UHFFFAOYSA-N
XLogP2.82
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 135423938
(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-methoxyphenyl)-
CID 377463
4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869417
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
1-(4-Methoxy-phenyl)-5-(2-oxo-propyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1433727
1-(4-chlorophenyl)-6-ethyl-5-(4-methoxyphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3244806
N-(4-methoxyphenyl)-6-(1H-pyrazol-1-yl)nicotinamide
CID 3792007
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
2-[4-(dimethylamino)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 118560472
US10364238, Example 59
CID 121365158

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (CID 135869429) is 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The InChIKey is YGXUTTFHTNBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-29-16-8-6-15(7-9-16)24-20(28)23-14-4-2-13(3-5-14)10-26-11-17-18(25-26)21-12-22-19(17)27/h2-9,11-12H,10H2,1H3,(H2,23,24,28)(H,21,22,25,27).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea has a molecular weight of 390.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 135869429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).