1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol

C28H34F2N6O3S — CID 68586128

About 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol

1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (PubChem CID 68586128) has the molecular formula C28H34F2N6O3S and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
• PubChem CID: 68586128
• Molecular Formula: C28H34F2N6O3S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.24
• IUPAC Name: 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol
• SMILES: Cc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5C)CC4)cc3)ncc2F)ccc1F
• InChI: InChI=1S/C28H34F2N6O3S/c1-19-16-22(7-10-24(19)29)32-26-25(30)17-31-27(34-26)33-21-5-8-23(9-6-21)40(38,39)36-14-11-28(37,12-15-36)18-35-13-3-4-20(35)2/h5-10,16-17,20,37H,3-4,11-15,18H2,1-2H3,(H2,31,32,33,34)
• InChIKey: MNYIOOSNTKBPRL-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?

The IUPAC name of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol (CID 68586128) is 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is Cc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CCCC5C)CC4)cc3)ncc2F)ccc1F.

What is the InChIKey of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?

The InChIKey is MNYIOOSNTKBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3S/c1-19-16-22(7-10-24(19)29)32-26-25(30)17-31-27(34-26)33-21-5-8-23(9-6-21)40(38,39)36-14-11-28(37,12-15-36)18-35-13-3-4-20(35)2/h5-10,16-17,20,37H,3-4,11-15,18H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol?

1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol has a molecular weight of 572.68 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[(2-methylpyrrolidin-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 68586128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).