2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C25H39F3N6O2 — CID 165083014

About 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 165083014) has the molecular formula C25H39F3N6O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 165083014
• Molecular Formula: C25H39F3N6O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.31
• IUPAC Name: 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CC(F)(F)C1CCC(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CCC2)CC1
• InChI: InChI=1S/C25H39F3N6O2/c1-25(27,28)18-7-5-16(6-8-18)12-34(19-3-2-4-19)24-22(26)23(31-15-32-24)30-11-17-9-10-33(13-20(17)35)14-21(29)36/h15-20,35H,2-14H2,1H3,(H2,29,36)(H,30,31,32)
• InChIKey: VEOLGDZMHGGNRB-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 165083014) is 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CC(F)(F)C1CCC(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CCC2)CC1.

What is the InChIKey of 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is VEOLGDZMHGGNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N6O2/c1-25(27,28)18-7-5-16(6-8-18)12-34(19-3-2-4-19)24-22(26)23(31-15-32-24)30-11-17-9-10-33(13-20(17)35)14-21(29)36/h15-20,35H,2-14H2,1H3,(H2,29,36)(H,30,31,32).

What are the key properties of 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 512.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 165083014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).