N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

C29H31FN6O3S — CID 146451610

About N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide

N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (PubChem CID 146451610) has the molecular formula C29H31FN6O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
• PubChem CID: 146451610
• Molecular Formula: C29H31FN6O3S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
• SMILES: Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)cc(F)c(NS(=O)(=O)Cc2ccccc2)c1C
• InChI: InChI=1S/C29H31FN6O3S/c1-19-20(2)27(36-40(37,38)18-21-8-4-3-5-9-21)24(30)16-26(19)39-28-23(11-7-14-32-28)25-12-15-33-29(35-25)34-22-10-6-13-31-17-22/h3-5,7-9,11-12,14-16,22,31,36H,6,10,13,17-18H2,1-2H3,(H,33,34,35)/t22-/m0/s1
• InChIKey: HTJCDURMQMSLKC-QFIPXVFZSA-N
• XLogP: 5.19
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide (CID 146451610) is N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)cc(F)c(NS(=O)(=O)Cc2ccccc2)c1C.

What is the InChIKey of N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?

The InChIKey is HTJCDURMQMSLKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31FN6O3S/c1-19-20(2)27(36-40(37,38)18-21-8-4-3-5-9-21)24(30)16-26(19)39-28-23(11-7-14-32-28)25-12-15-33-29(35-25)34-22-10-6-13-31-17-22/h3-5,7-9,11-12,14-16,22,31,36H,6,10,13,17-18H2,1-2H3,(H,33,34,35)/t22-/m0/s1.

What are the key properties of N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide?

N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 562.67 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146451610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).