4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol

C28H35ClFN5O7S — CID 139323646

About 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol

4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol (PubChem CID 139323646) has the molecular formula C28H35ClFN5O7S and a molecular weight of 640.13 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol.

Molecular Properties

• Compound Name: 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol
• PubChem CID: 139323646
• Molecular Formula: C28H35ClFN5O7S
• Molecular Weight: 640.13 g/mol
• Exact Mass: 639.19
• IUPAC Name: 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC(O)(O)NC(O)(O)C1
• InChI: InChI=1S/C28H35ClFN5O7S/c1-14(2)42-23-10-19(17-11-27(36,37)35-28(38,39)12-17)16(5)8-22(23)33-26-31-13-20(29)25(34-26)32-21-7-6-18(30)9-24(21)43(40,41)15(3)4/h6-10,13-15,17,35-39H,11-12H2,1-5H3,(H2,31,32,33,34)
• InChIKey: GDEZBTKJFZSQCH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 186.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.13
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol?

The IUPAC name of 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol (CID 139323646) is 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol.

What is the SMILES notation for 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol?

The canonical SMILES for 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol is Cc1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CC(O)(O)NC(O)(O)C1.

What is the InChIKey of 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol?

The InChIKey is GDEZBTKJFZSQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O7S/c1-14(2)42-23-10-19(17-11-27(36,37)35-28(38,39)12-17)16(5)8-22(23)33-26-31-13-20(29)25(34-26)32-21-7-6-18(30)9-24(21)43(40,41)15(3)4/h6-10,13-15,17,35-39H,11-12H2,1-5H3,(H2,31,32,33,34).

What are the key properties of 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol?

4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol has a molecular weight of 640.13 g/mol, XLogP of 3.78, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-chloro-4-(4-fluoro-2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-2,2,6,6-tetrol is sourced from PubChem (CID 139323646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).