N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C26H26FN5O5 — CID 71962154

About N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 71962154) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 71962154
• Molecular Formula: C26H26FN5O5
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc(OC)c1OC
• InChI: InChI=1S/C26H26FN5O5/c1-35-21-12-17(13-22(36-2)24(21)37-3)8-9-23(33)28-10-11-32-25-19(14-30-32)26(34)31(16-29-25)15-18-6-4-5-7-20(18)27/h4-9,12-14,16H,10-11,15H2,1-3H3,(H,28,33)
• InChIKey: LKSKUVORQKZXET-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 71962154) is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc(OC)c1OC.

What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is LKSKUVORQKZXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-35-21-12-17(13-22(36-2)24(21)37-3)8-9-23(33)28-10-11-32-25-19(14-30-32)26(34)31(16-29-25)15-18-6-4-5-7-20(18)27/h4-9,12-14,16H,10-11,15H2,1-3H3,(H,28,33).

What are the key properties of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 507.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).