benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C34H26F2N8O5S2 — CID 86608571

About benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 86608571) has the molecular formula C34H26F2N8O5S2 and a molecular weight of 728.76 g/mol. Its IUPAC name is benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 86608571
• Molecular Formula: C34H26F2N8O5S2
• Molecular Weight: 728.76 g/mol
• Exact Mass: 728.14
• IUPAC Name: benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C28H20F2N8O2S.C6H6O3S/c1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21;7-10(8,9)6-4-2-1-3-5-6/h2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36);1-5H,(H,7,8,9)
• InChIKey: QFKQXLDJRNMHIG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 184.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 86608571) is benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is QFKQXLDJRNMHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N8O2S.C6H6O3S/c1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21;7-10(8,9)6-4-2-1-3-5-6/h2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 728.76 g/mol, XLogP of 6.01, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 86608571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).