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

C28H34F2N6O3S — CID 59274804

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

1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol (PubChem CID 59274804) 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-[[(3R)-3-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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
• PubChem CID: 59274804
• 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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol
• SMILES: Cc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CC[C@@H](C)C5)CC4)cc3)ncc2F)ccc1F
• InChI: InChI=1S/C28H34F2N6O3S/c1-19-9-12-35(17-19)18-28(37)10-13-36(14-11-28)40(38,39)23-6-3-21(4-7-23)33-27-31-16-25(30)26(34-27)32-22-5-8-24(29)20(2)15-22/h3-8,15-16,19,37H,9-14,17-18H2,1-2H3,(H2,31,32,33,34)/t19-/m1/s1
• InChIKey: ZEXYINVFXGHRHZ-LJQANCHMSA-N
• XLogP: 4.41
• 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	4.41
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-[[(3R)-3-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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol (CID 59274804) is 1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(3R)-3-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-[[(3R)-3-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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol is Cc1cc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCC(O)(CN5CC[C@@H](C)C5)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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol?

The InChIKey is ZEXYINVFXGHRHZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34F2N6O3S/c1-19-9-12-35(17-19)18-28(37)10-13-36(14-11-28)40(38,39)23-6-3-21(4-7-23)33-27-31-16-25(30)26(34-27)32-22-5-8-24(29)20(2)15-22/h3-8,15-16,19,37H,9-14,17-18H2,1-2H3,(H2,31,32,33,34)/t19-/m1/s1.

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

1-[4-[[5-fluoro-4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol has a molecular weight of 572.68 g/mol, XLogP of 4.41, 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-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 59274804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).