tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H40FN5O5S — CID 159410778

About tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159410778) has the molecular formula C34H40FN5O5S and a molecular weight of 649.79 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159410778
• Molecular Formula: C34H40FN5O5S
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.27
• IUPAC Name: tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)OC(C)(C)C)CCC4F)n3)c(C)ccc12
• InChI: InChI=1S/C34H40FN5O5S/c1-6-19-46(42,43)21-23-9-7-10-25-24(23)13-12-22(2)30(25)44-31-26(11-8-16-36-31)28-14-17-37-32(38-28)39-29-20-40(18-15-27(29)35)33(41)45-34(3,4)5/h7-14,16-17,27,29H,6,15,18-21H2,1-5H3,(H,37,38,39)
• InChIKey: LONXQKZLIRGXIG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159410778) is tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCS(=O)(=O)Cc1cccc2c(Oc3ncccc3-c3ccnc(NC4CN(C(=O)OC(C)(C)C)CCC4F)n3)c(C)ccc12.

What is the InChIKey of tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is LONXQKZLIRGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O5S/c1-6-19-46(42,43)21-23-9-7-10-25-24(23)13-12-22(2)30(25)44-31-26(11-8-16-36-31)28-14-17-37-32(38-28)39-29-20-40(18-15-27(29)35)33(41)45-34(3,4)5/h7-14,16-17,27,29H,6,15,18-21H2,1-5H3,(H,37,38,39).

What are the key properties of tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 649.79 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-3-[[4-[2-[2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159410778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).