N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide

C26H25FN6O3S — CID 58980982

About N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide

N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide (PubChem CID 58980982) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide
• PubChem CID: 58980982
• Molecular Formula: C26H25FN6O3S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2csc3ccc(F)cc23)cn1
• InChI: InChI=1S/C26H25FN6O3S/c1-14(2)11-32-24-22(25(35)31(4)26(32)36)23(16-5-8-21(28-10-16)29-15(3)34)33(30-24)12-17-13-37-20-7-6-18(27)9-19(17)20/h5-10,13-14H,11-12H2,1-4H3,(H,28,29,34)
• InChIKey: QGRSXVFQHGZWIA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 103.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide (CID 58980982) is N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2csc3ccc(F)cc23)cn1.

What is the InChIKey of N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide?

The InChIKey is QGRSXVFQHGZWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-14(2)11-32-24-22(25(35)31(4)26(32)36)23(16-5-8-21(28-10-16)29-15(3)34)33(30-24)12-17-13-37-20-7-6-18(27)9-19(17)20/h5-10,13-14H,11-12H2,1-4H3,(H,28,29,34).

What are the key properties of N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide?

N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide has a molecular weight of 520.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(5-fluoro-1-benzothiophen-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 58980982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).