[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol

C28H28F2N6O3S — CID 59274746

About [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol

[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol (PubChem CID 59274746) has the molecular formula C28H28F2N6O3S and a molecular weight of 566.63 g/mol. Its IUPAC name is [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol.

Molecular Properties

• Compound Name: [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol
• PubChem CID: 59274746
• Molecular Formula: C28H28F2N6O3S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.19
• IUPAC Name: [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(C(O)c5ccncc5F)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C28H28F2N6O3S/c1-18-16-21(4-7-24(18)29)33-26-9-13-32-28(35-26)34-20-2-5-22(6-3-20)40(38,39)36-14-10-19(11-15-36)27(37)23-8-12-31-17-25(23)30/h2-9,12-13,16-17,19,27,37H,10-11,14-15H2,1H3,(H2,32,33,34,35)
• InChIKey: LRGRTYLFIHCYGK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol?

The IUPAC name of [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol (CID 59274746) is [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol.

What is the SMILES notation for [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol?

The canonical SMILES for [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(C(O)c5ccncc5F)CC4)cc3)n2)ccc1F.

What is the InChIKey of [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol?

The InChIKey is LRGRTYLFIHCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3S/c1-18-16-21(4-7-24(18)29)33-26-9-13-32-28(35-26)34-20-2-5-22(6-3-20)40(38,39)36-14-10-19(11-15-36)27(37)23-8-12-31-17-25(23)30/h2-9,12-13,16-17,19,27,37H,10-11,14-15H2,1H3,(H2,32,33,34,35).

What are the key properties of [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol?

[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol has a molecular weight of 566.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol is sourced from PubChem (CID 59274746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).