tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H43N5O4 — CID 159655780

About tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159655780) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-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-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159655780
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(CC[C@@H](O)C3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H43N5O4/c1-23-12-16-27-24(15-17-31(42)25-13-14-25)8-5-10-28(27)32(23)44-33-29(11-6-19-37-33)30-18-20-38-34(40-30)39-26-9-7-21-41(22-26)35(43)45-36(2,3)4/h5-6,8,10-12,16,18-20,25-26,31,42H,7,9,13-15,17,21-22H2,1-4H3,(H,38,39,40)/t26-,31+/m0/s1
• InChIKey: AFONAQMADKTIFL-SUYBVONHSA-N
• XLogP: 7.31
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-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-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159655780) is tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-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-[(3R)-3-cyclopropyl-3-hydroxypropyl]-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-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CC[C@@H](O)C3CC3)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-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is AFONAQMADKTIFL-SUYBVONHSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-23-12-16-27-24(15-17-31(42)25-13-14-25)8-5-10-28(27)32(23)44-33-29(11-6-19-37-33)30-18-20-38-34(40-30)39-26-9-7-21-41(22-26)35(43)45-36(2,3)4/h5-6,8,10-12,16,18-20,25-26,31,42H,7,9,13-15,17,21-22H2,1-4H3,(H,38,39,40)/t26-,31+/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 609.77 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-[(3R)-3-cyclopropyl-3-hydroxypropyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159655780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).