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

C22H20FN5O2 — CID 42391978

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

3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391978) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 42391978
• Molecular Formula: C22H20FN5O2
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.16
• IUPAC Name: 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3cccc(F)c3)c2=O)c1
• InChI: InChI=1S/C22H20FN5O2/c1-15-4-2-5-16(10-15)13-27-14-25-20-19(22(27)30)12-26-28(20)9-8-24-21(29)17-6-3-7-18(23)11-17/h2-7,10-12,14H,8-9,13H2,1H3,(H,24,29)
• InChIKey: QZTISTVGXWRQRY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?

The IUPAC name of 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391978) is 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3cccc(F)c3)c2=O)c1.

What is the InChIKey of 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?

The InChIKey is QZTISTVGXWRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-15-4-2-5-16(10-15)13-27-14-25-20-19(22(27)30)12-26-28(20)9-8-24-21(29)17-6-3-7-18(23)11-17/h2-7,10-12,14H,8-9,13H2,1H3,(H,24,29).

What are the key properties of 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?

3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).