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

C26H22N6O3 — CID 135869431

IUPAC1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33)
InChIKeyHCYUUHNRSAUFHE-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.39
Rot. Bonds7

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

1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 135869431) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID135869431
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33)
InChIKeyHCYUUHNRSAUFHE-UHFFFAOYSA-N
XLogP4.39
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)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
4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869417
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56835923
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-ethyl-urea
CID 135493551
N-[3-(1-Ethyl-3-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135497265
[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-urea
CID 135503843
6-(5-Amino-2-propoxy-phenyl)-1-ethyl-3-methyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135536759
2-[(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(4-methoxyphenyl)acetamide
CID 136087044
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea (CID 135869431) is 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea is O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is HCYUUHNRSAUFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c33-25-23-15-32(31-24(23)27-17-28-25)14-18-6-8-20(9-7-18)29-26(34)30-21-10-12-22(13-11-21)35-16-19-4-2-1-3-5-19/h1-13,15,17H,14,16H2,(H2,29,30,34)(H,27,28,31,33).
What are the key properties of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 466.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 135869431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).