5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C28H29F3N6OS — CID 163247316

About 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247316) has the molecular formula C28H29F3N6OS and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• PubChem CID: 163247316
• Molecular Formula: C28H29F3N6OS
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.21
• IUPAC Name: 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• SMILES: Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(C3CCN(C)CC3)c2F)c1C(F)F
• InChI: InChI=1S/C28H29F3N6OS/c1-17-7-4-5-8-20(17)25-23(26(30)31)27(34-28(33-25)35-39-19-15-32-37(3)16-19)38-22-10-6-9-21(24(22)29)18-11-13-36(2)14-12-18/h4-10,15-16,18,26H,11-14H2,1-3H3,(H,33,34,35)
• InChIKey: FVVQUONLOXJPNO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The IUPAC name of 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247316) is 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

What is the SMILES notation for 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The canonical SMILES for 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(C3CCN(C)CC3)c2F)c1C(F)F.

What is the InChIKey of 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The InChIKey is FVVQUONLOXJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6OS/c1-17-7-4-5-8-20(17)25-23(26(30)31)27(34-28(33-25)35-39-19-15-32-37(3)16-19)38-22-10-6-9-21(24(22)29)18-11-13-36(2)14-12-18/h4-10,15-16,18,26H,11-14H2,1-3H3,(H,33,34,35).

What are the key properties of 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 554.64 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-4-[2-fluoro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).