N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide

C22H26FN7O3S2 — CID 176963754

About N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide

N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide (PubChem CID 176963754) has the molecular formula C22H26FN7O3S2 and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide
• PubChem CID: 176963754
• Molecular Formula: C22H26FN7O3S2
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide
• SMILES: Cc1nc(Oc2cnc(NS(=O)(=O)C3CC3)cc2C)c(-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)s1
• InChI: InChI=1S/C22H26FN7O3S2/c1-12-7-19(30-35(31,32)16-3-4-16)26-11-18(12)33-21-20(34-13(2)27-21)17-5-6-25-22(29-17)28-15-8-14(23)9-24-10-15/h5-7,11,14-16,24H,3-4,8-10H2,1-2H3,(H,26,30)(H,25,28,29)/t14-,15-/m0/s1
• InChIKey: DGFYIXCJWZZVLD-GJZGRUSLSA-N
• XLogP: 3.42
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide?

The IUPAC name of N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide (CID 176963754) is N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide?

The canonical SMILES for N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide is Cc1nc(Oc2cnc(NS(=O)(=O)C3CC3)cc2C)c(-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)s1.

What is the InChIKey of N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide?

The InChIKey is DGFYIXCJWZZVLD-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H26FN7O3S2/c1-12-7-19(30-35(31,32)16-3-4-16)26-11-18(12)33-21-20(34-13(2)27-21)17-5-6-25-22(29-17)28-15-8-14(23)9-24-10-15/h5-7,11,14-16,24H,3-4,8-10H2,1-2H3,(H,26,30)(H,25,28,29)/t14-,15-/m0/s1.

What are the key properties of N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide?

N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide has a molecular weight of 519.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]-4-methyl-2-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 176963754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).