tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C39H44N6O5 — CID 175024766

About tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175024766) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-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-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175024766
• Molecular Formula: C39H44N6O5
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.34
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(N(C)c2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cc1OC
• InChI: InChI=1S/C39H44N6O5/c1-25-15-17-28-29(12-8-14-32(28)44(5)27-16-18-33(47-6)34(23-27)48-7)35(25)49-36-30(13-9-20-40-36)31-19-21-41-37(43-31)42-26-11-10-22-45(24-26)38(46)50-39(2,3)4/h8-9,12-21,23,26H,10-11,22,24H2,1-7H3,(H,41,42,43)/t26-/m0/s1
• InChIKey: KPPKAYOICVPVQJ-SANMLTNESA-N
• XLogP: 8.39
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-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-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175024766) is tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-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-(3,4-dimethoxy-N-methylanilino)-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-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1ccc(N(C)c2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)n4)c(C)ccc23)cc1OC.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is KPPKAYOICVPVQJ-SANMLTNESA-N. The full InChI is InChI=1S/C39H44N6O5/c1-25-15-17-28-29(12-8-14-32(28)44(5)27-16-18-33(47-6)34(23-27)48-7)35(25)49-36-30(13-9-20-40-36)31-19-21-41-37(43-31)42-26-11-10-22-45(24-26)38(46)50-39(2,3)4/h8-9,12-21,23,26H,10-11,22,24H2,1-7H3,(H,41,42,43)/t26-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 676.82 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(3,4-dimethoxy-N-methylanilino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175024766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).