N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide

C26H31F3N8O2S — CID 145285835

About N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide

N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide (PubChem CID 145285835) has the molecular formula C26H31F3N8O2S and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide
• PubChem CID: 145285835
• Molecular Formula: C26H31F3N8O2S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide
• SMILES: CCS(=O)c1ccc(C/N=C(/Nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2NC)C(C)C(F)(F)F)nc1
• InChI: InChI=1S/C26H31F3N8O2S/c1-6-40(38)18-10-9-17(31-12-18)11-32-22(14(2)26(27,28)29)36-20-15(3)35-23(37-24(20)30-4)19-21(16-7-8-16)33-13-34-25(19)39-5/h9-10,12-14,16H,6-8,11H2,1-5H3,(H,32,36)(H,30,35,37)
• InChIKey: LZTVUNMPKXQQQF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide?

The IUPAC name of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide (CID 145285835) is N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide.

What is the SMILES notation for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide?

The canonical SMILES for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide is CCS(=O)c1ccc(C/N=C(/Nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2NC)C(C)C(F)(F)F)nc1.

What is the InChIKey of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide?

The InChIKey is LZTVUNMPKXQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2S/c1-6-40(38)18-10-9-17(31-12-18)11-32-22(14(2)26(27,28)29)36-20-15(3)35-23(37-24(20)30-4)19-21(16-7-8-16)33-13-34-25(19)39-5/h9-10,12-14,16H,6-8,11H2,1-5H3,(H,32,36)(H,30,35,37).

What are the key properties of N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide?

N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide has a molecular weight of 576.65 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-methyl-6-(methylamino)pyrimidin-5-yl]-N'-[(5-ethylsulfinyl-2-pyridinyl)methyl]-3,3,3-trifluoro-2-methylpropanimidamide is sourced from PubChem (CID 145285835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).