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

C35H38FN7O5S2 — CID 135327765

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327765) has the molecular formula C35H38FN7O5S2 and a molecular weight of 719.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327765
• Molecular Formula: C35H38FN7O5S2
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.24
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1
• InChI: InChI=1S/C35H38FN7O5S2/c1-21-10-11-25-26(12-13-28(36)30(25)42-50(45,46)20-24-19-49-22(2)39-24)31(21)47-32-27(9-6-15-37-32)29-14-16-38-33(41-29)40-23-8-7-17-43(18-23)34(44)48-35(3,4)5/h6,9-16,19,23,42H,7-8,17-18,20H2,1-5H3,(H,38,40,41)/t23-/m0/s1
• InChIKey: BRJUQEHYZIKTCX-QHCPKHFHSA-N
• XLogP: 7.45
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327765) is tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(CS(=O)(=O)Nc2c(F)ccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cs1.

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

The InChIKey is BRJUQEHYZIKTCX-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38FN7O5S2/c1-21-10-11-25-26(12-13-28(36)30(25)42-50(45,46)20-24-19-49-22(2)39-24)31(21)47-32-27(9-6-15-37-32)29-14-16-38-33(41-29)40-23-8-7-17-43(18-23)34(44)48-35(3,4)5/h6,9-16,19,23,42H,7-8,17-18,20H2,1-5H3,(H,38,40,41)/t23-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 719.87 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[6-fluoro-2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).