[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate

C26H38FN5O4S — CID 174532243

About [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174532243) has the molecular formula C26H38FN5O4S and a molecular weight of 535.69 g/mol. Its IUPAC name is [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174532243
• Molecular Formula: C26H38FN5O4S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.26
• IUPAC Name: [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N(CC1CCN(OC(=O)C(C)(C)C)CC1)C(C)C
• InChI: InChI=1S/C26H38FN5O4S/c1-17(2)32(15-19-10-12-31(13-11-19)36-25(33)26(4,5)6)24-18(3)23(28-16-29-24)30-22-9-8-20(14-21(22)27)37(7,34)35/h8-9,14,16-17,19H,10-13,15H2,1-7H3,(H,28,29,30)
• InChIKey: CHNWVXIAEKWTGC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174532243) is [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1N(CC1CCN(OC(=O)C(C)(C)C)CC1)C(C)C.

What is the InChIKey of [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?

The InChIKey is CHNWVXIAEKWTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O4S/c1-17(2)32(15-19-10-12-31(13-11-19)36-25(33)26(4,5)6)24-18(3)23(28-16-29-24)30-22-9-8-20(14-21(22)27)37(7,34)35/h8-9,14,16-17,19H,10-13,15H2,1-7H3,(H,28,29,30).

What are the key properties of [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?

[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 535.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174532243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).