2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

C25H29F4N7O4S2 — CID 67196479

About 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 67196479) has the molecular formula C25H29F4N7O4S2 and a molecular weight of 631.68 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 67196479
• Molecular Formula: C25H29F4N7O4S2
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.17
• IUPAC Name: 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)COC(=O)N1CCN(c2nc(-c3cccc(NS(=O)(=O)CCC(F)(F)F)c3F)c(-c3ccnc(N)n3)s2)CC1
• InChI: InChI=1S/C25H29F4N7O4S2/c1-15(2)14-40-24(37)36-11-9-35(10-12-36)23-33-20(21(41-23)18-6-8-31-22(30)32-18)16-4-3-5-17(19(16)26)34-42(38,39)13-7-25(27,28)29/h3-6,8,15,34H,7,9-14H2,1-2H3,(H2,30,31,32)
• InChIKey: VXNSTXMEBOBGDL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 143.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 67196479) is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2nc(-c3cccc(NS(=O)(=O)CCC(F)(F)F)c3F)c(-c3ccnc(N)n3)s2)CC1.

What is the InChIKey of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

The InChIKey is VXNSTXMEBOBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N7O4S2/c1-15(2)14-40-24(37)36-11-9-35(10-12-36)23-33-20(21(41-23)18-6-8-31-22(30)32-18)16-4-3-5-17(19(16)26)34-42(38,39)13-7-25(27,28)29/h3-6,8,15,34H,7,9-14H2,1-2H3,(H2,30,31,32).

What are the key properties of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?

2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 631.68 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67196479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).