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

C37H45N5O4 — CID 157268708

About tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 157268708) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 157268708
• Molecular Formula: C37H45N5O4
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.35
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(C[C@@H]3CCCC[C@H]3O)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H45N5O4/c1-24-16-17-28-25(22-26-10-5-6-15-32(26)43)11-7-13-29(28)33(24)45-34-30(14-8-19-38-34)31-18-20-39-35(41-31)40-27-12-9-21-42(23-27)36(44)46-37(2,3)4/h7-8,11,13-14,16-20,26-27,32,43H,5-6,9-10,12,15,21-23H2,1-4H3,(H,39,40,41)/t26-,27-,32+/m0/s1
• InChIKey: VTLYHVQMDUFFAO-KWHBQZNLSA-N
• XLogP: 7.70
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	7.70
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-hydroxycyclohexyl]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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 157268708) is tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]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-hydroxycyclohexyl]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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(C[C@@H]3CCCC[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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is VTLYHVQMDUFFAO-KWHBQZNLSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-24-16-17-28-25(22-26-10-5-6-15-32(26)43)11-7-13-29(28)33(24)45-34-30(14-8-19-38-34)31-18-20-39-35(41-31)40-27-12-9-21-42(23-27)36(44)46-37(2,3)4/h7-8,11,13-14,16-20,26-27,32,43H,5-6,9-10,12,15,21-23H2,1-4H3,(H,39,40,41)/t26-,27-,32+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-[[(1S,2R)-2-hydroxycyclohexyl]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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 7.70, 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-hydroxycyclohexyl]methyl]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 157268708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).