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

C30H40F2N6O2S — CID 170791759

About 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

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 (PubChem CID 170791759) has the molecular formula C30H40F2N6O2S and a molecular weight of 586.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170791759
• Molecular Formula: C30H40F2N6O2S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.29
• IUPAC Name: 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
• SMILES: CC.O=C(Nc1cc2cccn2c(N2CCC(F)(F)CC2)n1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C28H34F2N6O2S.C2H6/c29-28(30)9-14-35(15-10-28)26-32-24(19-21-2-1-11-36(21)26)31-25(38)22-4-3-20(33-39-17-16-37)18-23(22)34-12-7-27(5-6-27)8-13-34;1-2/h1-4,11,18-19,33,37H,5-10,12-17H2,(H,31,38);1-2H3
• InChIKey: FTHGXVGVAMISAY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 85.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.O=C(Nc1cc2cccn2c(N2CCC(F)(F)CC2)n1)c1ccc(NSCCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 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?

The InChIKey is FTHGXVGVAMISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O2S.C2H6/c29-28(30)9-14-35(15-10-28)26-32-24(19-21-2-1-11-36(21)26)31-25(38)22-4-3-20(33-39-17-16-37)18-23(22)34-12-7-27(5-6-27)8-13-34;1-2/h1-4,11,18-19,33,37H,5-10,12-17H2,(H,31,38);1-2H3.

What are the key properties of 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?

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 has a molecular weight of 586.75 g/mol, XLogP of 6.28, 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)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfanylamino)benzamide;ethane is sourced from PubChem (CID 170791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).