2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid

C21H20ClF2N5O5S — CID 44526693

About 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid

2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid (PubChem CID 44526693) has the molecular formula C21H20ClF2N5O5S and a molecular weight of 527.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid
• PubChem CID: 44526693
• Molecular Formula: C21H20ClF2N5O5S
• Molecular Weight: 527.94 g/mol
• Exact Mass: 527.08
• IUPAC Name: 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid
• SMILES: CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1Cl.O=CO
• InChI: InChI=1S/C20H18ClF2N5O3S.CH2O2/c1-24-19(29)13-7-15(22)16(23)8-17(13)27-18-14(21)9-25-20(28-18)26-12-5-3-4-11(6-12)10-32(2,30)31;2-1-3/h3-9H,10H2,1-2H3,(H,24,29)(H2,25,26,27,28);1H,(H,2,3)
• InChIKey: LERYYSNNUZXWDX-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.94
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid?

The IUPAC name of 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid (CID 44526693) is 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid.

What is the SMILES notation for 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid?

The canonical SMILES for 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid is CNC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cccc(CS(C)(=O)=O)c2)ncc1Cl.O=CO.

What is the InChIKey of 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid?

The InChIKey is LERYYSNNUZXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O3S.CH2O2/c1-24-19(29)13-7-15(22)16(23)8-17(13)27-18-14(21)9-25-20(28-18)26-12-5-3-4-11(6-12)10-32(2,30)31;2-1-3/h3-9H,10H2,1-2H3,(H,24,29)(H2,25,26,27,28);1H,(H,2,3).

What are the key properties of 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid?

2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid has a molecular weight of 527.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]-4,5-difluoro-N-methylbenzamide;formic acid is sourced from PubChem (CID 44526693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).