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

C29H33FN6O4S — CID 135326663

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

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide (PubChem CID 135326663) has the molecular formula C29H33FN6O4S and a molecular weight of 580.69 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]-2-methoxypropane-1-sulfonamide.

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]-2-methoxypropane-1-sulfonamide
• PubChem CID: 135326663
• Molecular Formula: C29H33FN6O4S
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide
• SMILES: COC(C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C29H33FN6O4S/c1-18-8-9-21-22(10-11-24(30)26(21)36-41(37,38)17-19(2)39-3)27(18)40-28-23(7-5-14-32-28)25-12-15-33-29(35-25)34-20-6-4-13-31-16-20/h5,7-12,14-15,19-20,31,36H,4,6,13,16-17H2,1-3H3,(H,33,34,35)/t19?,20-/m0/s1
• InChIKey: WKOIHVBZGXIPJQ-ANYOKISRSA-N
• XLogP: 4.87
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-2-methoxypropane-1-sulfonamide?

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]-2-methoxypropane-1-sulfonamide (CID 135326663) is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide.

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]-2-methoxypropane-1-sulfonamide?

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]-2-methoxypropane-1-sulfonamide is COC(C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

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]-2-methoxypropane-1-sulfonamide?

The InChIKey is WKOIHVBZGXIPJQ-ANYOKISRSA-N. The full InChI is InChI=1S/C29H33FN6O4S/c1-18-8-9-21-22(10-11-24(30)26(21)36-41(37,38)17-19(2)39-3)27(18)40-28-23(7-5-14-32-28)25-12-15-33-29(35-25)34-20-6-4-13-31-16-20/h5,7-12,14-15,19-20,31,36H,4,6,13,16-17H2,1-3H3,(H,33,34,35)/t19?,20-/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]-2-methoxypropane-1-sulfonamide?

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methoxypropane-1-sulfonamide has a molecular weight of 580.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2-methoxypropane-1-sulfonamide is sourced from PubChem (CID 135326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).