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

C19H16N6O2 — CID 135869419

IUPAC1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26)
InChIKeyBUCOGEJNJQHZOS-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.81
Rot. Bonds4

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

1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea (PubChem CID 135869419) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea
PubChem CID135869419
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1
InChIInChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26)
InChIKeyBUCOGEJNJQHZOS-UHFFFAOYSA-N
XLogP2.81
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea (CID 135869419) is 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1.
What is the InChIKey of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea?
The InChIKey is BUCOGEJNJQHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c26-18-16-11-25(24-17(16)20-12-21-18)10-13-6-8-15(9-7-13)23-19(27)22-14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,22,23,27)(H,20,21,24,26).
What are the key properties of 1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea?
1-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]-3-phenylurea has a molecular weight of 360.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-phenylurea is sourced from PubChem (CID 135869419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).