N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide

C26H30F2N6O3S2 — CID 176963929

About N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide

N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide (PubChem CID 176963929) has the molecular formula C26H30F2N6O3S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide
• PubChem CID: 176963929
• Molecular Formula: C26H30F2N6O3S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide
• SMILES: C=Cc1c(NS(=O)(=O)CC2(C)CC2)ccc(Oc2nc(C)sc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1F
• InChI: InChI=1S/C26H30F2N6O3S2/c1-4-18-19(34-39(35,36)14-26(3)8-9-26)5-6-21(22(18)28)37-24-23(38-15(2)31-24)20-7-10-30-25(33-20)32-17-11-16(27)12-29-13-17/h4-7,10,16-17,29,34H,1,8-9,11-14H2,2-3H3,(H,30,32,33)/t16-,17-/m0/s1
• InChIKey: BASREAHITTXLCH-IRXDYDNUSA-N
• XLogP: 5.14
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide?

The IUPAC name of N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide (CID 176963929) is N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide.

What is the SMILES notation for N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide?

The canonical SMILES for N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide is C=Cc1c(NS(=O)(=O)CC2(C)CC2)ccc(Oc2nc(C)sc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c1F.

What is the InChIKey of N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide?

The InChIKey is BASREAHITTXLCH-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H30F2N6O3S2/c1-4-18-19(34-39(35,36)14-26(3)8-9-26)5-6-21(22(18)28)37-24-23(38-15(2)31-24)20-7-10-30-25(33-20)32-17-11-16(27)12-29-13-17/h4-7,10,16-17,29,34H,1,8-9,11-14H2,2-3H3,(H,30,32,33)/t16-,17-/m0/s1.

What are the key properties of N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide?

N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide has a molecular weight of 576.70 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethenyl-3-fluoro-4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]phenyl]-1-(1-methylcyclopropyl)methanesulfonamide is sourced from PubChem (CID 176963929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).