(Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine

C20H23F3N7OPS — CID 139358356

About (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine

(Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (PubChem CID 139358356) has the molecular formula C20H23F3N7OPS and a molecular weight of 497.49 g/mol. Its IUPAC name is (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
• PubChem CID: 139358356
• Molecular Formula: C20H23F3N7OPS
• Molecular Weight: 497.49 g/mol
• Exact Mass: 497.14
• IUPAC Name: (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
• SMILES: [H]/N=C/C(=C\N)C1CC(P(C)(C)=O)CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C20H23F3N7OPS/c1-32(2,31)14-5-12(13(6-24)7-25)9-29(10-14)17-3-4-26-18(28-17)15-8-27-19-30(15)11-16(33-19)20(21,22)23/h3-4,6-8,11-12,14,24H,5,9-10,25H2,1-2H3/b13-7+,24-6+
• InChIKey: ZPONDQROKRXYLU-OQXDJXFJSA-N
• XLogP: 4.18
• TPSA: 113.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?

The IUPAC name of (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (CID 139358356) is (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.

What is the SMILES notation for (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?

The canonical SMILES for (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)C1CC(P(C)(C)=O)CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)C1.

What is the InChIKey of (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?

The InChIKey is ZPONDQROKRXYLU-OQXDJXFJSA-N. The full InChI is InChI=1S/C20H23F3N7OPS/c1-32(2,31)14-5-12(13(6-24)7-25)9-29(10-14)17-3-4-26-18(28-17)15-8-27-19-30(15)11-16(33-19)20(21,22)23/h3-4,6-8,11-12,14,24H,5,9-10,25H2,1-2H3/b13-7+,24-6+.

What are the key properties of (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?

(Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine has a molecular weight of 497.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[5-dimethylphosphoryl-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 139358356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).