tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C36H45ClN6O3 — CID 172511310

About tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 172511310) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 172511310
• Molecular Formula: C36H45ClN6O3
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.32
• IUPAC Name: tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2)c1
• InChI: InChI=1S/C36H45ClN6O3/c1-35(2,3)46-34(44)43-19-17-41(18-20-43)24-26-12-15-42(16-13-26)33-39-14-11-30(40-33)25-45-32-9-7-27(8-10-32)36(4,5)28-21-29(37)23-31(22-28)38-6/h7-11,14,21-23,26H,12-13,15-20,24-25H2,1-5H3
• InChIKey: TUZJPPCPRPOOCC-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 172511310) is tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(CN5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2)c1.

What is the InChIKey of tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

The InChIKey is TUZJPPCPRPOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-35(2,3)46-34(44)43-19-17-41(18-20-43)24-26-12-15-42(16-13-26)33-39-14-11-30(40-33)25-45-32-9-7-27(8-10-32)36(4,5)28-21-29(37)23-31(22-28)38-6/h7-11,14,21-23,26H,12-13,15-20,24-25H2,1-5H3.

What are the key properties of tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 645.25 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 172511310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).