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

C38H42N6O4 — CID 135328449

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

tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135328449) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135328449
• Molecular Formula: C38H42N6O4
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.33
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC[C@H](O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H42N6O4/c1-25-17-18-28-29(14-8-16-31(28)41-23-33(45)26-11-6-5-7-12-26)34(25)47-35-30(15-9-20-39-35)32-19-21-40-36(43-32)42-27-13-10-22-44(24-27)37(46)48-38(2,3)4/h5-9,11-12,14-21,27,33,41,45H,10,13,22-24H2,1-4H3,(H,40,42,43)/t27?,33-/m0/s1
• InChIKey: CUNMNZSMYROYGD-UWPPNVRMSA-N
• XLogP: 7.75
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135328449) is tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC[C@H](O)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is CUNMNZSMYROYGD-UWPPNVRMSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-25-17-18-28-29(14-8-16-31(28)41-23-33(45)26-11-6-5-7-12-26)34(25)47-35-30(15-9-20-39-35)32-19-21-40-36(43-32)42-27-13-10-22-44(24-27)37(46)48-38(2,3)4/h5-9,11-12,14-21,27,33,41,45H,10,13,22-24H2,1-4H3,(H,40,42,43)/t27?,33-/m0/s1.

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

tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 646.79 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[[(2R)-2-hydroxy-2-phenylethyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135328449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).