N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride

C28H33ClN6O3S — CID 153408041

About N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride

N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride (PubChem CID 153408041) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride
• PubChem CID: 153408041
• Molecular Formula: C28H33ClN6O3S
• Molecular Weight: 569.13 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride
• SMILES: CCS(=O)(=O)NCc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.Cl
• InChI: InChI=1S/C28H32N6O3S.ClH/c1-3-38(35,36)32-17-20-7-4-9-23-22(20)12-11-19(2)26(23)37-27-24(10-6-15-30-27)25-13-16-31-28(34-25)33-21-8-5-14-29-18-21;/h4,6-7,9-13,15-16,21,29,32H,3,5,8,14,17-18H2,1-2H3,(H,31,33,34);1H/t21-;/m0./s1
• InChIKey: FKMLFNSMGPBAEW-BOXHHOBZSA-N
• XLogP: 4.82
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.13
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride?

The IUPAC name of N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride (CID 153408041) is N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride.

What is the SMILES notation for N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride?

The canonical SMILES for N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)NCc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.Cl.

What is the InChIKey of N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride?

The InChIKey is FKMLFNSMGPBAEW-BOXHHOBZSA-N. The full InChI is InChI=1S/C28H32N6O3S.ClH/c1-3-38(35,36)32-17-20-7-4-9-23-22(20)12-11-19(2)26(23)37-27-24(10-6-15-30-27)25-13-16-31-28(34-25)33-21-8-5-14-29-18-21;/h4,6-7,9-13,15-16,21,29,32H,3,5,8,14,17-18H2,1-2H3,(H,31,33,34);1H/t21-;/m0./s1.

What are the key properties of N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride?

N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride has a molecular weight of 569.13 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methyl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 153408041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).