[4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C₃₆H₄₁N₁₁O₂ — CID 156631506

About [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

[4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 156631506) has the molecular formula C₃₆H₄₁N₁₁O₂ and a molecular weight of 659.80 g/mol. Its IUPAC name is [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 156631506
• Molecular Formula: C₃₆H₄₁N₁₁O₂
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.34
• IUPAC Name: [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: Cn1cc(-c2cnc(NC(N)=O)c(C3CCC(Nc4ncc(C#N)c(N5CCCC6(CNC(=O)C6)C5)n4)CC3)c2Cc2ccccc2)cn1
• InChI: InChI=1S/C36H41N11O2/c1-46-20-26(18-42-46)29-19-39-32(44-34(38)49)31(28(29)14-23-6-3-2-4-7-23)24-8-10-27(11-9-24)43-35-40-17-25(16-37)33(45-35)47-13-5-12-36(22-47)15-30(48)41-21-36/h2-4,6-7,17-20,24,27H,5,8-15,21-22H2,1H3,(H,41,48)(H,40,43,45)(H3,38,39,44,49)
• InChIKey: VFRLEZWQXSZVMK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 179.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 156631506) is [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2cnc(NC(N)=O)c(C3CCC(Nc4ncc(C#N)c(N5CCCC6(CNC(=O)C6)C5)n4)CC3)c2Cc2ccccc2)cn1.

What is the InChIKey of [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is VFRLEZWQXSZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N11O2/c1-46-20-26(18-42-46)29-19-39-32(44-34(38)49)31(28(29)14-23-6-3-2-4-7-23)24-8-10-27(11-9-24)43-35-40-17-25(16-37)33(45-35)47-13-5-12-36(22-47)15-30(48)41-21-36/h2-4,6-7,17-20,24,27H,5,8-15,21-22H2,1H3,(H,41,48)(H,40,43,45)(H3,38,39,44,49).

What are the key properties of [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

[4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 659.80 g/mol, XLogP of 4.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-benzyl-3-[4-[[5-cyano-4-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 156631506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156631506 — identifiers, structure, computed properties (public domain)

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