tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H40N6O4 — CID 135327556

About tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327556) has the molecular formula C36H40N6O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)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-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327556
• Molecular Formula: C36H40N6O4
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.31
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(N3C(=O)C4CCCC43)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H40N6O4/c1-22-15-16-24-25(10-5-13-29(24)42-30-14-6-11-27(30)33(42)43)31(22)45-32-26(12-7-18-37-32)28-17-19-38-34(40-28)39-23-9-8-20-41(21-23)35(44)46-36(2,3)4/h5,7,10,12-13,15-19,23,27,30H,6,8-9,11,14,20-21H2,1-4H3,(H,38,39,40)/t23-,27?,30?/m0/s1
• InChIKey: VTCKNEIYHYXWNO-LJFJQGQJSA-N
• XLogP: 7.12
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)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-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327556) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)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-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)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-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N3C(=O)C4CCCC43)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-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is VTCKNEIYHYXWNO-LJFJQGQJSA-N. The full InChI is InChI=1S/C36H40N6O4/c1-22-15-16-24-25(10-5-13-29(24)42-30-14-6-11-27(30)33(42)43)31(22)45-32-26(12-7-18-37-32)28-17-19-38-34(40-28)39-23-9-8-20-41(21-23)35(44)46-36(2,3)4/h5,7,10,12-13,15-19,23,27,30H,6,8-9,11,14,20-21H2,1-4H3,(H,38,39,40)/t23-,27?,30?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(7-oxo-6-azabicyclo[3.2.0]heptan-6-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).