1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

C32H31FN6O3S — CID 135328261

About 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 135328261) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• PubChem CID: 135328261
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C32H31FN6O3S/c1-21-13-14-24-25(9-4-12-29(24)39-43(40,41)20-22-7-2-3-11-27(22)33)30(21)42-31-26(10-6-17-35-31)28-15-18-36-32(38-28)37-23-8-5-16-34-19-23/h2-4,6-7,9-15,17-18,23,34,39H,5,8,16,19-20H2,1H3,(H,36,37,38)
• InChIKey: PXHXYTWHOGDNAN-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The IUPAC name of 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (CID 135328261) is 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

What is the SMILES notation for 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The canonical SMILES for 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The InChIKey is PXHXYTWHOGDNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c1-21-13-14-24-25(9-4-12-29(24)39-43(40,41)20-22-7-2-3-11-27(22)33)30(21)42-31-26(10-6-17-35-31)28-15-18-36-32(38-28)37-23-8-5-16-34-19-23/h2-4,6-7,9-15,17-18,23,34,39H,5,8,16,19-20H2,1H3,(H,36,37,38).

What are the key properties of 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 598.70 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 135328261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).