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

C29H33ClFN7O3S — CID 135326877

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

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride (PubChem CID 135326877) has the molecular formula C29H33ClFN7O3S and a molecular weight of 614.15 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride
• PubChem CID: 135326877
• Molecular Formula: C29H33ClFN7O3S
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)N3CCCC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C29H32FN7O3S.ClH/c1-19-8-9-21-22(10-11-24(30)26(21)36-41(38,39)37-16-2-3-17-37)27(19)40-28-23(7-5-14-32-28)25-12-15-33-29(35-25)34-20-6-4-13-31-18-20;/h5,7-12,14-15,20,31,36H,2-4,6,13,16-18H2,1H3,(H,33,34,35);1H/t20-;/m0./s1
• InChIKey: IIIFGLBYHLFBOT-BDQAORGHSA-N
• XLogP: 5.27
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride (CID 135326877) is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride.

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

The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)N3CCCC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.

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

The InChIKey is IIIFGLBYHLFBOT-BDQAORGHSA-N. The full InChI is InChI=1S/C29H32FN7O3S.ClH/c1-19-8-9-21-22(10-11-24(30)26(21)36-41(38,39)37-16-2-3-17-37)27(19)40-28-23(7-5-14-32-28)25-12-15-33-29(35-25)34-20-6-4-13-31-18-20;/h5,7-12,14-15,20,31,36H,2-4,6,13,16-18H2,1H3,(H,33,34,35);1H/t20-;/m0./s1.

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

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride has a molecular weight of 614.15 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pyrrolidine-1-sulfonamide;hydrochloride is sourced from PubChem (CID 135326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).