4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C26H31ClFN7O5S — CID 168953991

About 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 168953991) has the molecular formula C26H31ClFN7O5S and a molecular weight of 608.10 g/mol. Its IUPAC name is 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
• PubChem CID: 168953991
• Molecular Formula: C26H31ClFN7O5S
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.18
• IUPAC Name: 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
• SMILES: CN(c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)c(F)c2)ncc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C26H31ClFN7O5S/c1-35(41(2,39)40)22-10-7-6-9-21(22)32-24-19(27)16-30-26(33-24)31-17-12-13-18(20(28)15-17)25(37)29-14-8-4-3-5-11-23(36)34-38/h6-7,9-10,12-13,15-16,38H,3-5,8,11,14H2,1-2H3,(H,29,37)(H,34,36)(H2,30,31,32,33)
• InChIKey: JUVBLFSHXRMISJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 165.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The IUPAC name of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 168953991) is 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

What is the SMILES notation for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The canonical SMILES for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is CN(c1ccccc1Nc1nc(Nc2ccc(C(=O)NCCCCCCC(=O)NO)c(F)c2)ncc1Cl)S(C)(=O)=O.

What is the InChIKey of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

The InChIKey is JUVBLFSHXRMISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O5S/c1-35(41(2,39)40)22-10-7-6-9-21(22)32-24-19(27)16-30-26(33-24)31-17-12-13-18(20(28)15-17)25(37)29-14-8-4-3-5-11-23(36)34-38/h6-7,9-10,12-13,15-16,38H,3-5,8,11,14H2,1-2H3,(H,29,37)(H,34,36)(H2,30,31,32,33).

What are the key properties of 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?

4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 608.10 g/mol, XLogP of 4.34, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluoro-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 168953991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).