3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid

C30H33FN6O5S — CID 135327808

About 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid

3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (PubChem CID 135327808) has the molecular formula C30H33FN6O5S and a molecular weight of 608.70 g/mol. Its IUPAC name is 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
• PubChem CID: 135327808
• Molecular Formula: C30H33FN6O5S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.22
• IUPAC Name: 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)O)CCC4C)n3)c(C)ccc12
• InChI: InChI=1S/C30H33FN6O5S/c1-4-16-43(40,41)36-26-20-8-7-19(3)27(21(20)9-10-23(26)31)42-28-22(6-5-13-32-28)24-11-14-33-29(34-24)35-25-17-37(30(38)39)15-12-18(25)2/h5-11,13-14,18,25,36H,4,12,15-17H2,1-3H3,(H,38,39)(H,33,34,35)
• InChIKey: AOENJBVFQRCKRM-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 146.64 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	608.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (CID 135327808) is 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is CCCS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)O)CCC4C)n3)c(C)ccc12.

What is the InChIKey of 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?

The InChIKey is AOENJBVFQRCKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O5S/c1-4-16-43(40,41)36-26-20-8-7-19(3)27(21(20)9-10-23(26)31)42-28-22(6-5-13-32-28)24-11-14-33-29(34-24)35-25-17-37(30(38)39)15-12-18(25)2/h5-11,13-14,18,25,36H,4,12,15-17H2,1-3H3,(H,38,39)(H,33,34,35).

What are the key properties of 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid?

3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 608.70 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[6-fluoro-2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135327808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).