[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

IUPAC[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
SMILESCn1cc(-c2cnc(NC(N)=O)c(C3CCC(Nc4ncc(C#N)c(N5CCCC6(CNC(=O)C6)C5)n4)CC3)c2Cc2ccccc2)cn1
InChIInChI=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)
InChIKeyVFRLEZWQXSZVMK-UHFFFAOYSA-N
MW659.80 g/mol
LogP4.47
Rot. Bonds8

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 CID156631506
Molecular FormulaC36H41N11O2
Molecular Weight659.80 g/mol
Exact Mass659.34
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
SMILESCn1cc(-c2cnc(NC(N)=O)c(C3CCC(Nc4ncc(C#N)c(N5CCCC6(CNC(=O)C6)C5)n4)CC3)c2Cc2ccccc2)cn1
InChIInChI=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)
InChIKeyVFRLEZWQXSZVMK-UHFFFAOYSA-N
XLogP4.47
TPSA179.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.80
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).