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

C27H34F2N6O3S — CID 146528164

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

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide (PubChem CID 146528164) has the molecular formula C27H34F2N6O3S and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
• PubChem CID: 146528164
• Molecular Formula: C27H34F2N6O3S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.24
• IUPAC Name: N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide
• SMILES: CC(C)(C)CCCS(=O)(=O)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
• InChI: InChI=1S/C27H34F2N6O3S/c1-27(2,3)12-6-16-39(36,37)35-21-9-10-22(24(29)23(21)28)38-25-19(8-5-14-31-25)20-11-15-32-26(34-20)33-18-7-4-13-30-17-18/h5,8-11,14-15,18,30,35H,4,6-7,12-13,16-17H2,1-3H3,(H,32,33,34)/t18-/m0/s1
• InChIKey: HGOJEJZLGNHFSY-SFHVURJKSA-N
• XLogP: 5.34
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide (CID 146528164) is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide.

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

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

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

The InChIKey is HGOJEJZLGNHFSY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34F2N6O3S/c1-27(2,3)12-6-16-39(36,37)35-21-9-10-22(24(29)23(21)28)38-25-19(8-5-14-31-25)20-11-15-32-26(34-20)33-18-7-4-13-30-17-18/h5,8-11,14-15,18,30,35H,4,6-7,12-13,16-17H2,1-3H3,(H,32,33,34)/t18-/m0/s1.

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

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide has a molecular weight of 560.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4,4-dimethylpentane-1-sulfonamide is sourced from PubChem (CID 146528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).