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

C29H34ClFN6O3S — CID 135328072

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

N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride (PubChem CID 135328072) has the molecular formula C29H34ClFN6O3S and a molecular weight of 601.15 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride
• PubChem CID: 135328072
• Molecular Formula: C29H34ClFN6O3S
• Molecular Weight: 601.15 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride
• SMILES: CCCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCNC4)n3)c(C)ccc12.Cl
• InChI: InChI=1S/C29H33FN6O3S.ClH/c1-3-4-17-40(37,38)36-26-21-10-9-19(2)27(22(21)11-12-24(26)30)39-28-23(8-6-15-32-28)25-13-16-33-29(35-25)34-20-7-5-14-31-18-20;/h6,8-13,15-16,20,31,36H,3-5,7,14,17-18H2,1-2H3,(H,33,34,35);1H
• InChIKey: IVAUYGGSBKCJBI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.15
LogP ≤ 5	6.06
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-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride?

The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride (CID 135328072) is N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride.

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

The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride is CCCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CCCNC4)n3)c(C)ccc12.Cl.

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

The InChIKey is IVAUYGGSBKCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3S.ClH/c1-3-4-17-40(37,38)36-26-21-10-9-19(2)27(22(21)11-12-24(26)30)39-28-23(8-6-15-32-28)25-13-16-33-29(35-25)34-20-7-5-14-31-18-20;/h6,8-13,15-16,20,31,36H,3-5,7,14,17-18H2,1-2H3,(H,33,34,35);1H.

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

N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride has a molecular weight of 601.15 g/mol, XLogP of 6.06, 10 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-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]butane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 135328072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).