1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

C19H21F4N5O2S — CID 177052584

About 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (PubChem CID 177052584) has the molecular formula C19H21F4N5O2S and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
• PubChem CID: 177052584
• Molecular Formula: C19H21F4N5O2S
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
• SMILES: C[S@@](=O)c1ccc(Nc2ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(C)(C)O)n2)c(F)c1
• InChI: InChI=1S/C19H21F4N5O2S/c1-18(2,29)10-25-8-11(7-24)16-13(19(21,22)23)9-26-17(28-16)27-15-5-4-12(31(3)30)6-14(15)20/h4-9,29H,10,24H2,1-3H3,(H,26,27,28)/b11-7+,25-8+/t31-/m1/s1
• InChIKey: IWBHIZFRNDDJRQ-GGXRTXQRSA-N
• XLogP: 3.26
• TPSA: 113.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (CID 177052584) is 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is C[S@@](=O)c1ccc(Nc2ncc(C(F)(F)F)c(C(=C/N)/C=N/CC(C)(C)O)n2)c(F)c1.

What is the InChIKey of 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The InChIKey is IWBHIZFRNDDJRQ-GGXRTXQRSA-N. The full InChI is InChI=1S/C19H21F4N5O2S/c1-18(2,29)10-25-8-11(7-24)16-13(19(21,22)23)9-26-17(28-16)27-15-5-4-12(31(3)30)6-14(15)20/h4-9,29H,10,24H2,1-3H3,(H,26,27,28)/b11-7+,25-8+/t31-/m1/s1.

What are the key properties of 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol has a molecular weight of 459.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 177052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).