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

C39H46FN5O4 — CID 161290977

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

tert-butyl (3S)-3-[[4-[2-[5-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 161290977) has the molecular formula C39H46FN5O4 and a molecular weight of 667.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(3-cyclohexyl-2-oxopropyl)-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-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 161290977
• Molecular Formula: C39H46FN5O4
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.35
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(CC(=O)CC3CCCCC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C39H46FN5O4/c1-25-14-15-29-30(16-17-33(40)32(29)23-28(46)22-26-10-6-5-7-11-26)35(25)48-36-31(13-8-19-41-36)34-18-20-42-37(44-34)43-27-12-9-21-45(24-27)38(47)49-39(2,3)4/h8,13-20,26-27H,5-7,9-12,21-24H2,1-4H3,(H,42,43,44)/t27-/m0/s1
• InChIKey: VGIMOQTYGZUAJQ-MHZLTWQESA-N
• XLogP: 8.83
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	8.83
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-[5-(3-cyclohexyl-2-oxopropyl)-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-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 161290977) is tert-butyl (3S)-3-[[4-[2-[5-(3-cyclohexyl-2-oxopropyl)-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-(3-cyclohexyl-2-oxopropyl)-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-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CC(=O)CC3CCCCC3)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-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is VGIMOQTYGZUAJQ-MHZLTWQESA-N. The full InChI is InChI=1S/C39H46FN5O4/c1-25-14-15-29-30(16-17-33(40)32(29)23-28(46)22-26-10-6-5-7-11-26)35(25)48-36-31(13-8-19-41-36)34-18-20-42-37(44-34)43-27-12-9-21-45(24-27)38(47)49-39(2,3)4/h8,13-20,26-27H,5-7,9-12,21-24H2,1-4H3,(H,42,43,44)/t27-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 667.83 g/mol, XLogP of 8.83, 9 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-[5-(3-cyclohexyl-2-oxopropyl)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 161290977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).