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

C36H43N5O4 — CID 159124288

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

tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 159124288) 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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159124288
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(C[C@@H]3CCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H43N5O4/c1-23-15-16-27-24(21-25-10-6-14-31(25)42)9-5-12-28(27)32(23)44-33-29(13-7-18-37-33)30-17-19-38-34(40-30)39-26-11-8-20-41(22-26)35(43)45-36(2,3)4/h5,7,9,12-13,15-19,25-26,31,42H,6,8,10-11,14,20-22H2,1-4H3,(H,38,39,40)/t25-,26-,31+/m0/s1
• InChIKey: XPKHICAKWKRUTA-ZBKIVJSUSA-N
• XLogP: 7.31
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• 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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 159124288) is tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(C[C@@H]3CCC[C@H]3O)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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is XPKHICAKWKRUTA-ZBKIVJSUSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-23-15-16-27-24(21-25-10-6-14-31(25)42)9-5-12-28(27)32(23)44-33-29(13-7-18-37-33)30-17-19-38-34(40-30)39-26-11-8-20-41(22-26)35(43)45-36(2,3)4/h5,7,9,12-13,15-19,25-26,31,42H,6,8,10-11,14,20-22H2,1-4H3,(H,38,39,40)/t25-,26-,31+/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-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, 7 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-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159124288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).