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

C35H43N7O5S — CID 140912756

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912756) has the molecular formula C35H43N7O5S and a molecular weight of 673.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912756
• Molecular Formula: C35H43N7O5S
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.30
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)N3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H43N7O5S/c1-24-15-16-26-27(12-8-14-30(26)40-48(44,45)42-21-6-5-7-22-42)31(24)46-32-28(13-9-18-36-32)29-17-19-37-33(39-29)38-25-11-10-20-41(23-25)34(43)47-35(2,3)4/h8-9,12-19,25,40H,5-7,10-11,20-23H2,1-4H3,(H,37,38,39)/t25-/m0/s1
• InChIKey: SFLSPSZCGBDPTC-VWLOTQADSA-N
• XLogP: 6.75
• TPSA: 138.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912756) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)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-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)N3CCCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is SFLSPSZCGBDPTC-VWLOTQADSA-N. The full InChI is InChI=1S/C35H43N7O5S/c1-24-15-16-26-27(12-8-14-30(26)40-48(44,45)42-21-6-5-7-22-42)31(24)46-32-28(13-9-18-36-32)29-17-19-37-33(39-29)38-25-11-10-20-41(23-25)34(43)47-35(2,3)4/h8-9,12-19,25,40H,5-7,10-11,20-23H2,1-4H3,(H,37,38,39)/t25-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 673.84 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(piperidin-1-ylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).