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

C29H31ClF2N6O3S — CID 135327258

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

1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride (PubChem CID 135327258) has the molecular formula C29H31ClF2N6O3S and a molecular weight of 617.12 g/mol. Its IUPAC name is 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride
• PubChem CID: 135327258
• Molecular Formula: C29H31ClF2N6O3S
• Molecular Weight: 617.12 g/mol
• Exact Mass: 616.18
• IUPAC Name: 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)CC3(F)CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
• InChI: InChI=1S/C29H30F2N6O3S.ClH/c1-18-6-7-20-21(8-9-23(30)25(20)37-41(38,39)17-29(31)11-12-29)26(18)40-27-22(5-3-14-33-27)24-10-15-34-28(36-24)35-19-4-2-13-32-16-19;/h3,5-10,14-15,19,32,37H,2,4,11-13,16-17H2,1H3,(H,34,35,36);1H/t19-;/m0./s1
• InChIKey: XGSFAPFOBWPMQT-FYZYNONXSA-N
• XLogP: 5.76
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.12
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride (CID 135327258) is 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride.

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

The canonical SMILES for 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)CC3(F)CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.

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

The InChIKey is XGSFAPFOBWPMQT-FYZYNONXSA-N. The full InChI is InChI=1S/C29H30F2N6O3S.ClH/c1-18-6-7-20-21(8-9-23(30)25(20)37-41(38,39)17-29(31)11-12-29)26(18)40-27-22(5-3-14-33-27)24-10-15-34-28(36-24)35-19-4-2-13-32-16-19;/h3,5-10,14-15,19,32,37H,2,4,11-13,16-17H2,1H3,(H,34,35,36);1H/t19-;/m0./s1.

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

1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride has a molecular weight of 617.12 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-fluorocyclopropyl)-N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 135327258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).