4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide

C24H32F2N8O2S — CID 154959661

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(NSCCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C24H32F2N8O2S/c1-16-14-18(30-22(28-16)34-10-6-24(25,26)7-11-34)29-20(36)17-15-27-21(32-37-13-12-35)31-19(17)33-8-4-23(2-3-23)5-9-33/h14-15,35H,2-13H2,1H3,(H,27,31,32)(H,28,29,30,36)
InChIKeyXECOZYVVQXURCC-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.50
Rot. Bonds8

About 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide

4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide (PubChem CID 154959661) has the molecular formula C24H32F2N8O2S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide
PubChem CID154959661
Molecular FormulaC24H32F2N8O2S
Molecular Weight534.64 g/mol
Exact Mass534.23
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(NSCCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C24H32F2N8O2S/c1-16-14-18(30-22(28-16)34-10-6-24(25,26)7-11-34)29-20(36)17-15-27-21(32-37-13-12-35)31-19(17)33-8-4-23(2-3-23)5-9-33/h14-15,35H,2-13H2,1H3,(H,27,31,32)(H,28,29,30,36)
InChIKeyXECOZYVVQXURCC-UHFFFAOYSA-N
XLogP3.50
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide (CID 154959661) is 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide is Cc1cc(NC(=O)c2cnc(NSCCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide?
The InChIKey is XECOZYVVQXURCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N8O2S/c1-16-14-18(30-22(28-16)34-10-6-24(25,26)7-11-34)29-20(36)17-15-27-21(32-37-13-12-35)31-19(17)33-8-4-23(2-3-23)5-9-33/h14-15,35H,2-13H2,1H3,(H,27,31,32)(H,28,29,30,36).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide?
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-(2-hydroxyethylsulfanylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 154959661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).