(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

C28H38F2N11O4S- — CID 163183386

About (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate

(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (PubChem CID 163183386) has the molecular formula C28H38F2N11O4S- and a molecular weight of 662.75 g/mol. Its IUPAC name is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate.

Molecular Properties

• Compound Name: (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
• PubChem CID: 163183386
• Molecular Formula: C28H38F2N11O4S-
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.28
• IUPAC Name: (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate
• SMILES: CN(CC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)C(=O)C1CCN(/C([O-])=C\CS)CC1
• InChI: InChI=1S/C28H39F2N11O4S/c1-37(25(44)18-2-5-38(6-3-18)20(42)4-15-46)17-21(43)39-7-9-40(10-8-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-11-13-45-14-12-41/h4,16,18,23,42,46H,2-3,5-15,17H2,1H3,(H2,31,32,33)/p-1/b20-4+
• InChIKey: BRMOEMPSGGCPRM-LRNAUUFOSA-M
• XLogP: -0.36
• TPSA: 173.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?

The IUPAC name of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate (CID 163183386) is (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate.

What is the SMILES notation for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?

The canonical SMILES for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is CN(CC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)C(=O)C1CCN(/C([O-])=C\CS)CC1.

What is the InChIKey of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?

The InChIKey is BRMOEMPSGGCPRM-LRNAUUFOSA-M. The full InChI is InChI=1S/C28H39F2N11O4S/c1-37(25(44)18-2-5-38(6-3-18)20(42)4-15-46)17-21(43)39-7-9-40(10-8-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-11-13-45-14-12-41/h4,16,18,23,42,46H,2-3,5-15,17H2,1H3,(H2,31,32,33)/p-1/b20-4+.

What are the key properties of (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate?

(E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate has a molecular weight of 662.75 g/mol, XLogP of -0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-methylcarbamoyl]piperidin-1-yl]-3-sulfanylprop-1-en-1-olate is sourced from PubChem (CID 163183386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).