N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide

C27H37F3N6O2S — CID 153100474

About N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide

N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide (PubChem CID 153100474) has the molecular formula C27H37F3N6O2S and a molecular weight of 566.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 153100474
• Molecular Formula: C27H37F3N6O2S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide
• SMILES: CCN1CCC(CNc2cc(C)nc(CC(=S)Cc3ccc(OC(F)(F)F)cc3)n2)(C(=O)NCCN(C)C)C1
• InChI: InChI=1S/C27H37F3N6O2S/c1-5-36-12-10-26(18-36,25(37)31-11-13-35(3)4)17-32-23-14-19(2)33-24(34-23)16-22(39)15-20-6-8-21(9-7-20)38-27(28,29)30/h6-9,14H,5,10-13,15-18H2,1-4H3,(H,31,37)(H,32,33,34)
• InChIKey: VQYUOFFAZPOMMI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide (CID 153100474) is N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide is CCN1CCC(CNc2cc(C)nc(CC(=S)Cc3ccc(OC(F)(F)F)cc3)n2)(C(=O)NCCN(C)C)C1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?

The InChIKey is VQYUOFFAZPOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O2S/c1-5-36-12-10-26(18-36,25(37)31-11-13-35(3)4)17-32-23-14-19(2)33-24(34-23)16-22(39)15-20-6-8-21(9-7-20)38-27(28,29)30/h6-9,14H,5,10-13,15-18H2,1-4H3,(H,31,37)(H,32,33,34).

What are the key properties of N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide?

N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-1-ethyl-3-[[[6-methyl-2-[2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 153100474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).