4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide

C25H32F2N6O2 — CID 149037424

IUPAC4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)cc1N
InChIInChI=1S/C25H32F2N6O2/c1-16-13-21(31-23(29-16)33-11-7-25(26,27)8-12-33)30-22(34)17-14-20(35-2)18(28)15-19(17)32-9-5-24(3-4-24)6-10-32/h13-15H,3-12,28H2,1-2H3,(H,29,30,31,34)
InChIKeyQGWXOORWPDDRMT-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.24
Rot. Bonds5

About 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide

4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide (PubChem CID 149037424) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide
PubChem CID149037424
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)cc1N
InChIInChI=1S/C25H32F2N6O2/c1-16-13-21(31-23(29-16)33-11-7-25(26,27)8-12-33)30-22(34)17-14-20(35-2)18(28)15-19(17)32-9-5-24(3-4-24)6-10-32/h13-15H,3-12,28H2,1-2H3,(H,29,30,31,34)
InChIKeyQGWXOORWPDDRMT-UHFFFAOYSA-N
XLogP4.24
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide?
The IUPAC name of 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide (CID 149037424) is 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide is COc1cc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)cc1N.
What is the InChIKey of 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide?
The InChIKey is QGWXOORWPDDRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-16-13-21(31-23(29-16)33-11-7-25(26,27)8-12-33)30-22(34)17-14-20(35-2)18(28)15-19(17)32-9-5-24(3-4-24)6-10-32/h13-15H,3-12,28H2,1-2H3,(H,29,30,31,34).
What are the key properties of 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide?
4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide has a molecular weight of 486.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-5-methoxybenzamide is sourced from PubChem (CID 149037424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).