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

C38H40N6O4 — CID 140912600

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912600) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912600
• Molecular Formula: C38H40N6O4
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.31
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H40N6O4/c1-25-17-18-28-29(14-8-16-31(28)42-33(45)23-26-11-6-5-7-12-26)34(25)47-35-30(15-9-20-39-35)32-19-21-40-36(43-32)41-27-13-10-22-44(24-27)37(46)48-38(2,3)4/h5-9,11-12,14-21,27H,10,13,22-24H2,1-4H3,(H,42,45)(H,40,41,43)/t27-/m0/s1
• InChIKey: PQSBSOMKTZDSFQ-MHZLTWQESA-N
• XLogP: 7.79
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	7.79
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-[2-methyl-5-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912600) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]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-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)Cc3ccccc3)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-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is PQSBSOMKTZDSFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H40N6O4/c1-25-17-18-28-29(14-8-16-31(28)42-33(45)23-26-11-6-5-7-12-26)34(25)47-35-30(15-9-20-39-35)32-19-21-40-36(43-32)41-27-13-10-22-44(24-27)37(46)48-38(2,3)4/h5-9,11-12,14-21,27H,10,13,22-24H2,1-4H3,(H,42,45)(H,40,41,43)/t27-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 644.78 g/mol, XLogP of 7.79, 8 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-[2-methyl-5-[(2-phenylacetyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).