2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane

C₃₆H₄₄ClN₇O — CID 172511395

About 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane

2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 172511395) has the molecular formula C₃₆H₄₄ClN₇O and a molecular weight of 626.25 g/mol. Its IUPAC name is 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane
• PubChem CID: 172511395
• Molecular Formula: C₃₆H₄₄ClN₇O
• Molecular Weight: 626.25 g/mol
• Exact Mass: 625.33
• IUPAC Name: 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CC7(CCNCC7)C6)C5)CC4)n3)cc2)c1
• InChI: InChI=1S/C36H44ClN7O/c1-35(2,27-18-28(37)20-30(19-27)38-3)26-4-6-33(7-5-26)45-25-29-8-11-40-34(41-29)43-16-14-42(15-17-43)32-23-44(24-32)31-21-36(22-31)9-12-39-13-10-36/h4-8,11,18-20,31-32,39H,9-10,12-17,21-25H2,1-2H3
• InChIKey: WOSVFNOWQMYPJI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 61.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.25
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane?

The IUPAC name of 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane (CID 172511395) is 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane.

What is the SMILES notation for 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane?

The canonical SMILES for 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CC7(CCNCC7)C6)C5)CC4)n3)cc2)c1.

What is the InChIKey of 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane?

The InChIKey is WOSVFNOWQMYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN7O/c1-35(2,27-18-28(37)20-30(19-27)38-3)26-4-6-33(7-5-26)45-25-29-8-11-40-34(41-29)43-16-14-42(15-17-43)32-23-44(24-32)31-21-36(22-31)9-12-39-13-10-36/h4-8,11,18-20,31-32,39H,9-10,12-17,21-25H2,1-2H3.

What are the key properties of 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane?

2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 626.25 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 172511395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172511395 — identifiers, structure, computed properties (public domain)

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