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

C38H46N6O4 — CID 135327866

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327866) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]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-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327866
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)CC3(C)CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C38H46N6O4/c1-25-15-16-27-28(12-8-14-30(27)42-32(45)23-38(5)18-6-7-19-38)33(25)47-34-29(13-9-20-39-34)31-17-21-40-35(43-31)41-26-11-10-22-44(24-26)36(46)48-37(2,3)4/h8-9,12-17,20-21,26H,6-7,10-11,18-19,22-24H2,1-5H3,(H,42,45)(H,40,41,43)/t26-/m0/s1
• InChIKey: SIBVTVRQQLDHMI-SANMLTNESA-N
• XLogP: 8.51
• 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	650.82
LogP ≤ 5	8.51
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-(1-methylcyclopentyl)acetyl]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-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327866) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]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-(1-methylcyclopentyl)acetyl]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-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)CC3(C)CCCC3)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-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is SIBVTVRQQLDHMI-SANMLTNESA-N. The full InChI is InChI=1S/C38H46N6O4/c1-25-15-16-27-28(12-8-14-30(27)42-32(45)23-38(5)18-6-7-19-38)33(25)47-34-29(13-9-20-39-34)31-17-21-40-35(43-31)41-26-11-10-22-44(24-26)36(46)48-37(2,3)4/h8-9,12-17,20-21,26H,6-7,10-11,18-19,22-24H2,1-5H3,(H,42,45)(H,40,41,43)/t26-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[[2-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 650.82 g/mol, XLogP of 8.51, 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-(1-methylcyclopentyl)acetyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).