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

C36H44N6O4 — CID 135327730

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

tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327730) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327730
• Molecular Formula: C36H44N6O4
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.34
• IUPAC Name: tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC3CCCCC3O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H44N6O4/c1-23-16-17-25-26(11-7-14-28(25)40-30-13-5-6-15-31(30)43)32(23)45-33-27(12-8-19-37-33)29-18-20-38-34(41-29)39-24-10-9-21-42(22-24)35(44)46-36(2,3)4/h7-8,11-12,14,16-20,24,30-31,40,43H,5-6,9-10,13,15,21-22H2,1-4H3,(H,38,39,41)
• InChIKey: NDKGMCFQLNQYEU-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327730) is tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC3CCCCC3O)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is NDKGMCFQLNQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-23-16-17-25-26(11-7-14-28(25)40-30-13-5-6-15-31(30)43)32(23)45-33-27(12-8-19-37-33)29-18-20-38-34(41-29)39-24-10-9-21-42(22-24)35(44)46-36(2,3)4/h7-8,11-12,14,16-20,24,30-31,40,43H,5-6,9-10,13,15,21-22H2,1-4H3,(H,38,39,41).

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

tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 7.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[5-[(2-hydroxycyclohexyl)amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).