tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H42FN5O5S — CID 157372639

About tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157372639) has the molecular formula C36H42FN5O5S and a molecular weight of 675.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 157372639
• Molecular Formula: C36H42FN5O5S
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.29
• IUPAC Name: tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: C=Cc1cnc(Oc2c(C)ccc3c(CS(=O)(=O)CCC)c(F)ccc23)c(-c2ccnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1
• InChI: InChI=1S/C36H42FN5O5S/c1-7-18-48(44,45)22-29-26-12-11-23(3)32(27(26)13-14-30(29)37)46-33-28(19-24(8-2)20-39-33)31-15-16-38-34(41-31)40-25-10-9-17-42(21-25)35(43)47-36(4,5)6/h8,11-16,19-20,25H,2,7,9-10,17-18,21-22H2,1,3-6H3,(H,38,40,41)/t25-/m0/s1
• InChIKey: BJYFNNKDHBZLHY-VWLOTQADSA-N
• XLogP: 7.71
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 157372639) is tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-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 (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is C=Cc1cnc(Oc2c(C)ccc3c(CS(=O)(=O)CCC)c(F)ccc23)c(-c2ccnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BJYFNNKDHBZLHY-VWLOTQADSA-N. The full InChI is InChI=1S/C36H42FN5O5S/c1-7-18-48(44,45)22-29-26-12-11-23(3)32(27(26)13-14-30(29)37)46-33-28(19-24(8-2)20-39-33)31-15-16-38-34(41-31)40-25-10-9-17-42(21-25)35(43)47-36(4,5)6/h8,11-16,19-20,25H,2,7,9-10,17-18,21-22H2,1,3-6H3,(H,38,40,41)/t25-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 675.83 g/mol, XLogP of 7.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[5-ethenyl-2-[6-fluoro-2-methyl-5-(propylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157372639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).