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

C27H35N7O4S — CID 147015739

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(C#N)CC2)n1
InChIInChI=1S/C27H35N7O4S/c1-19-16-24(31-26(29-19)34-10-4-20(18-28)5-11-34)30-25(36)22-3-2-21(32-39(37,38)15-14-35)17-23(22)33-12-8-27(6-7-27)9-13-33/h2-3,16-17,20,32,35H,4-15H2,1H3,(H,29,30,31,36)
InChIKeyAUSTZSPXWUSCPV-UHFFFAOYSA-N
MW553.69 g/mol
LogP2.89
Rot. Bonds8

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 147015739) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID147015739
Molecular FormulaC27H35N7O4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(C#N)CC2)n1
InChIInChI=1S/C27H35N7O4S/c1-19-16-24(31-26(29-19)34-10-4-20(18-28)5-11-34)30-25(36)22-3-2-21(32-39(37,38)15-14-35)17-23(22)33-12-8-27(6-7-27)9-13-33/h2-3,16-17,20,32,35H,4-15H2,1H3,(H,29,30,31,36)
InChIKeyAUSTZSPXWUSCPV-UHFFFAOYSA-N
XLogP2.89
TPSA151.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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

Launch Full Analysis

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
US11236069, Example 11-32
CID 146685495
US11236069, Example 11-82
CID 146806006
US11236069, Example 2-8
CID 146938205
US11236069, Example 11-13
CID 146968531

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 147015739) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-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-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(C#N)CC2)n1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is AUSTZSPXWUSCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-19-16-24(31-26(29-19)34-10-4-20(18-28)5-11-34)30-25(36)22-3-2-21(32-39(37,38)15-14-35)17-23(22)33-12-8-27(6-7-27)9-13-33/h2-3,16-17,20,32,35H,4-15H2,1H3,(H,29,30,31,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 553.69 g/mol, XLogP of 2.89, 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-(4-cyanopiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 147015739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).