tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C38H38FN7O5S — CID 135328010

About tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328010) has the molecular formula C38H38FN7O5S and a molecular weight of 723.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328010
• Molecular Formula: C38H38FN7O5S
• Molecular Weight: 723.83 g/mol
• Exact Mass: 723.26
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H38FN7O5S/c1-24-9-14-28-29(15-16-31(39)33(28)45-52(48,49)23-26-12-10-25(21-40)11-13-26)34(24)50-35-30(8-5-18-41-35)32-17-19-42-36(44-32)43-27-7-6-20-46(22-27)37(47)51-38(2,3)4/h5,8-19,27,45H,6-7,20,22-23H2,1-4H3,(H,42,43,44)/t27-/m0/s1
• InChIKey: IAFFXUBUAXRGLC-MHZLTWQESA-N
• XLogP: 7.56
• TPSA: 159.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.83
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328010) is tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is IAFFXUBUAXRGLC-MHZLTWQESA-N. The full InChI is InChI=1S/C38H38FN7O5S/c1-24-9-14-28-29(15-16-31(39)33(28)45-52(48,49)23-26-12-10-25(21-40)11-13-26)34(24)50-35-30(8-5-18-41-35)32-17-19-42-36(44-32)43-27-7-6-20-46(22-27)37(47)51-38(2,3)4/h5,8-19,27,45H,6-7,20,22-23H2,1-4H3,(H,42,43,44)/t27-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 723.83 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-[(4-cyanophenyl)methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).