4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide

C20H17N5O3 — CID 135869417

IUPAC4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27)
InChIKeyBJYZKFGJFYEQMR-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.43
Rot. Bonds5

About 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide

4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide (PubChem CID 135869417) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
PubChem CID135869417
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27)
InChIKeyBJYZKFGJFYEQMR-UHFFFAOYSA-N
XLogP2.43
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide (CID 135869417) is 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
The InChIKey is BJYZKFGJFYEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-16-8-4-14(5-9-16)19(26)23-15-6-2-13(3-7-15)10-25-11-17-18(24-25)21-12-22-20(17)27/h2-9,11-12H,10H2,1H3,(H,23,26)(H,21,22,24,27).
What are the key properties of 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide?
4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide has a molecular weight of 375.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 135869417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).