4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C23H23N5O3 — CID 42391964

IUPAC4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C23H23N5O3/c1-16-4-3-5-17(12-16)14-27-15-25-21-20(23(27)30)13-26-28(21)11-10-24-22(29)18-6-8-19(31-2)9-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29)
InChIKeyVSARWUHQZLQHIO-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.39
Rot. Bonds7

About 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391964) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391964
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIInChI=1S/C23H23N5O3/c1-16-4-3-5-17(12-16)14-27-15-25-21-20(23(27)30)13-26-28(21)11-10-24-22(29)18-6-8-19(31-2)9-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29)
InChIKeyVSARWUHQZLQHIO-UHFFFAOYSA-N
XLogP2.39
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391964) is 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1.
What is the InChIKey of 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is VSARWUHQZLQHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-16-4-3-5-17(12-16)14-27-15-25-21-20(23(27)30)13-26-28(21)11-10-24-22(29)18-6-8-19(31-2)9-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29).
What are the key properties of 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).