2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

C29H39FN6O3S — CID 154955844

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 154955844) has the molecular formula C29H39FN6O3S and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• PubChem CID: 154955844
• Molecular Formula: C29H39FN6O3S
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(C)(F)CC2)n1
• InChI: InChI=1S/C29H39FN6O3S/c1-20-18-24(33-26(31-20)36-14-10-27(2,30)11-15-36)32-25(37)22-5-4-21(34-40(38,39)28(3)6-7-28)19-23(22)35-16-12-29(8-9-29)13-17-35/h4-5,18-19,34H,6-17H2,1-3H3,(H,31,32,33,37)
• InChIKey: XLHSFQPDYJZJNQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 154955844) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(C)(F)CC2)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The InChIKey is XLHSFQPDYJZJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3S/c1-20-18-24(33-26(31-20)36-14-10-27(2,30)11-15-36)32-25(37)22-5-4-21(34-40(38,39)28(3)6-7-28)19-23(22)35-16-12-29(8-9-29)13-17-35/h4-5,18-19,34H,6-17H2,1-3H3,(H,31,32,33,37).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 570.74 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4-fluoro-4-methylpiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 154955844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).