1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one

C26H28F3N5O2 — CID 163871782

About 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one

1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one (PubChem CID 163871782) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
• PubChem CID: 163871782
• Molecular Formula: C26H28F3N5O2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one
• SMILES: Cc1cc(-c2c(OCC(=O)CC3CCN(C)CC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
• InChI: InChI=1S/C26H28F3N5O2/c1-15-11-18(13-21(31-15)24(28)29)22-23(17-3-5-19(27)6-4-17)32-26(30)33-25(22)36-14-20(35)12-16-7-9-34(2)10-8-16/h3-6,11,13,16,24H,7-10,12,14H2,1-2H3,(H2,30,32,33)
• InChIKey: PLKYGFCNAUVQMY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?

The IUPAC name of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one (CID 163871782) is 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one.

What is the SMILES notation for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?

The canonical SMILES for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one is Cc1cc(-c2c(OCC(=O)CC3CCN(C)CC3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.

What is the InChIKey of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?

The InChIKey is PLKYGFCNAUVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15-11-18(13-21(31-15)24(28)29)22-23(17-3-5-19(27)6-4-17)32-26(30)33-25(22)36-14-20(35)12-16-7-9-34(2)10-8-16/h3-6,11,13,16,24H,7-10,12,14H2,1-2H3,(H2,30,32,33).

What are the key properties of 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one?

1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one has a molecular weight of 499.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxy-3-(1-methylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 163871782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).