2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C25H31N7O4S — CID 146968531

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C#N)C2)n1
InChIInChI=1S/C25H31N7O4S/c1-17-12-22(29-24(27-17)32-15-18(14-26)16-32)28-23(34)20-3-2-19(30-37(35,36)11-10-33)13-21(20)31-8-6-25(4-5-25)7-9-31/h2-3,12-13,18,30,33H,4-11,15-16H2,1H3,(H,27,28,29,34)
InChIKeyALZCTWKWKFMZGT-UHFFFAOYSA-N
MW525.64 g/mol
LogP2.11
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 146968531) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID146968531
Molecular FormulaC25H31N7O4S
Molecular Weight525.64 g/mol
Exact Mass525.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C#N)C2)n1
InChIInChI=1S/C25H31N7O4S/c1-17-12-22(29-24(27-17)32-15-18(14-26)16-32)28-23(34)20-3-2-19(30-37(35,36)11-10-33)13-21(20)31-8-6-25(4-5-25)7-9-31/h2-3,12-13,18,30,33H,4-11,15-16H2,1H3,(H,27,28,29,34)
InChIKeyALZCTWKWKFMZGT-UHFFFAOYSA-N
XLogP2.11
TPSA151.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

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Related Compounds

Amg-650
CID 148163435
2-(6-azaspiro[2.5]octan-6-yl)-N-(2-cyclobutyloxy-6-methylpyrimidin-4-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 146779953
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)pyridin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 146989694
N-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 147312941
2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]-N-[2-[(2R)-2-methylmorpholin-4-yl]pyrimidin-4-yl]benzamide
CID 147880269
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-methylpyrimidin-4-yl]benzamide
CID 147946566
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 148960244
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(5-methyl-6-morpholin-4-yl-2-pyridinyl)benzamide
CID 153624966
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-4-methyl-2-pyridinyl]-4-(methanesulfonamido)benzamide
CID 153625103
US11236069, Example 11-32
CID 146685495
US11236069, Example 11-82
CID 146806006
US11236069, Example 2-8
CID 146938205

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 146968531) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C#N)C2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is ALZCTWKWKFMZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-17-12-22(29-24(27-17)32-15-18(14-26)16-32)28-23(34)20-3-2-19(30-37(35,36)11-10-33)13-21(20)31-8-6-25(4-5-25)7-9-31/h2-3,12-13,18,30,33H,4-11,15-16H2,1H3,(H,27,28,29,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 525.64 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(3-cyanoazetidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 146968531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).