3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide

C26H29F2N7O3S — CID 167358692

About 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide

3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide (PubChem CID 167358692) has the molecular formula C26H29F2N7O3S and a molecular weight of 557.63 g/mol. Its IUPAC name is 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide
• PubChem CID: 167358692
• Molecular Formula: C26H29F2N7O3S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide
• SMILES: CC(C)(C#N)CCS(=O)(=O)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
• InChI: InChI=1S/C26H29F2N7O3S/c1-26(2,16-29)10-14-39(36,37)35-20-7-8-21(23(28)22(20)27)38-24-18(6-4-12-31-24)19-9-13-32-25(34-19)33-17-5-3-11-30-15-17/h4,6-9,12-13,17,30,35H,3,5,10-11,14-15H2,1-2H3,(H,32,33,34)/t17-/m0/s1
• InChIKey: GUCWDXKANDFQSE-KRWDZBQOSA-N
• XLogP: 4.45
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide?

The IUPAC name of 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide (CID 167358692) is 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide.

What is the SMILES notation for 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide?

The canonical SMILES for 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide is CC(C)(C#N)CCS(=O)(=O)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F.

What is the InChIKey of 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide?

The InChIKey is GUCWDXKANDFQSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29F2N7O3S/c1-26(2,16-29)10-14-39(36,37)35-20-7-8-21(23(28)22(20)27)38-24-18(6-4-12-31-24)19-9-13-32-25(34-19)33-17-5-3-11-30-15-17/h4,6-9,12-13,17,30,35H,3,5,10-11,14-15H2,1-2H3,(H,32,33,34)/t17-/m0/s1.

What are the key properties of 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide?

3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide has a molecular weight of 557.63 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 167358692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).