2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide

C25H34N6O2S — CID 171825069

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
SMILESCC1CCN(c2ccnc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)n2)C1
InChIInChI=1S/C25H34N6O2S/c1-18-5-11-31(17-18)22-4-10-26-24(27-22)28-23(33)20-3-2-19(29-34-15-14-32)16-21(20)30-12-8-25(6-7-25)9-13-30/h2-4,10,16,18,29,32H,5-9,11-15,17H2,1H3,(H,26,27,28,33)
InChIKeyPYJGVRTYAIRTER-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.01
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide (PubChem CID 171825069) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
PubChem CID171825069
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide
SMILESCC1CCN(c2ccnc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)n2)C1
InChIInChI=1S/C25H34N6O2S/c1-18-5-11-31(17-18)22-4-10-26-24(27-22)28-23(33)20-3-2-19(29-34-15-14-32)16-21(20)30-12-8-25(6-7-25)9-13-30/h2-4,10,16,18,29,32H,5-9,11-15,17H2,1H3,(H,26,27,28,33)
InChIKeyPYJGVRTYAIRTER-UHFFFAOYSA-N
XLogP4.01
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-2-yl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 171824891
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfanylamino)benzamide;ethane
CID 170791759
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
CID 170178913
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide
CID 170791666
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
CID 174310692
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)benzamide
CID 177197243
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(1-methyl-2-oxospiro[indole-3,4'-oxane]-5-yl)benzamide
CID 177197295
2-(6-azaspiro[2.5]octan-6-yl)-4-[(2-ethoxy-2-oxoethyl)sulfanylamino]benzoic acid
CID 170791674
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide
CID 147314911
N-[4-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-2-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171824849
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 167272281

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide (CID 171825069) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide is CC1CCN(c2ccnc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)n2)C1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide?
The InChIKey is PYJGVRTYAIRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-18-5-11-31(17-18)22-4-10-26-24(27-22)28-23(33)20-3-2-19(29-34-15-14-32)16-21(20)30-12-8-25(6-7-25)9-13-30/h2-4,10,16,18,29,32H,5-9,11-15,17H2,1H3,(H,26,27,28,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide has a molecular weight of 482.65 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[4-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 171825069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).