5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine

C27H30F3N7O2 — CID 166843263

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine (PubChem CID 166843263) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
• PubChem CID: 166843263
• Molecular Formula: C27H30F3N7O2
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
• SMILES: CCc1nnn(CC(C)COC)c1COc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
• InChI: InChI=1S/C27H30F3N7O2/c1-5-20-22(37(36-35-20)12-15(2)13-38-4)14-39-26-23(18-10-16(3)32-21(11-18)25(29)30)24(33-27(31)34-26)17-6-8-19(28)9-7-17/h6-11,15,25H,5,12-14H2,1-4H3,(H2,31,33,34)
• InChIKey: KERVLUYUBDYEKD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 113.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?

The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine (CID 166843263) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine.

What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?

The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine is CCc1nnn(CC(C)COC)c1COc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1.

What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?

The InChIKey is KERVLUYUBDYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-5-20-22(37(36-35-20)12-15(2)13-38-4)14-39-26-23(18-10-16(3)32-21(11-18)25(29)30)24(33-27(31)34-26)17-6-8-19(28)9-7-17/h6-11,15,25H,5,12-14H2,1-4H3,(H2,31,33,34).

What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine?

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine has a molecular weight of 541.58 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 166843263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).