2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide

C26H35F3N6O2S2 — CID 176963894

About 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide

2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide (PubChem CID 176963894) has the molecular formula C26H35F3N6O2S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide
• PubChem CID: 176963894
• Molecular Formula: C26H35F3N6O2S2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide
• SMILES: C=C(C)S/C(=C(/Oc1ccc(NS(=O)CC(F)(F)F)nc1C)C(C)CC)c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C26H35F3N6O2S2/c1-6-17(4)23(37-21-9-10-22(32-18(21)5)35-39(36)15-26(27,28)29)24(38-16(2)3)20-11-13-31-25(34-20)33-19-8-7-12-30-14-19/h9-11,13,17,19,30H,2,6-8,12,14-15H2,1,3-5H3,(H,32,35)(H,31,33,34)/b24-23+
• InChIKey: JCDIEBJXBGMGLQ-WCWDXBQESA-N
• XLogP: 6.04
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide?

The IUPAC name of 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide (CID 176963894) is 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide?

The canonical SMILES for 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide is C=C(C)S/C(=C(/Oc1ccc(NS(=O)CC(F)(F)F)nc1C)C(C)CC)c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide?

The InChIKey is JCDIEBJXBGMGLQ-WCWDXBQESA-N. The full InChI is InChI=1S/C26H35F3N6O2S2/c1-6-17(4)23(37-21-9-10-22(32-18(21)5)35-39(36)15-26(27,28)29)24(38-16(2)3)20-11-13-31-25(34-20)33-19-8-7-12-30-14-19/h9-11,13,17,19,30H,2,6-8,12,14-15H2,1,3-5H3,(H,32,35)(H,31,33,34)/b24-23+.

What are the key properties of 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide?

2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide has a molecular weight of 584.73 g/mol, XLogP of 6.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[6-methyl-5-[(E)-3-methyl-1-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1-prop-1-en-2-ylsulfanylpent-1-en-2-yl]oxy-2-pyridinyl]ethanesulfinamide is sourced from PubChem (CID 176963894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).