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

C38H48ClN7O3 — CID 172511734

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

tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 172511734) has the molecular formula C38H48ClN7O3 and a molecular weight of 686.30 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 172511734
• Molecular Formula: C38H48ClN7O3
• Molecular Weight: 686.30 g/mol
• Exact Mass: 685.35
• IUPAC Name: tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(CC6CN(C(=O)OC(C)(C)C)C6)C5)CC4)n3)cc2)c1
• InChI: InChI=1S/C38H48ClN7O3/c1-37(2,3)49-36(47)46-23-27(24-46)22-43-14-12-33(25-43)44-15-17-45(18-16-44)35-41-13-11-31(42-35)26-48-34-9-7-28(8-10-34)38(4,5)29-19-30(39)21-32(20-29)40-6/h7-11,13,19-21,27,33H,12,14-18,22-26H2,1-5H3
• InChIKey: VVDPPSOXJKTWBN-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.30
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate (CID 172511734) is tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(CC6CN(C(=O)OC(C)(C)C)C6)C5)CC4)n3)cc2)c1.

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

The InChIKey is VVDPPSOXJKTWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN7O3/c1-37(2,3)49-36(47)46-23-27(24-46)22-43-14-12-33(25-43)44-15-17-45(18-16-44)35-41-13-11-31(42-35)26-48-34-9-7-28(8-10-34)38(4,5)29-19-30(39)21-32(20-29)40-6/h7-11,13,19-21,27,33H,12,14-18,22-26H2,1-5H3.

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

tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 686.30 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 172511734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).