3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine

C28H36F3N9O4S — CID 171924286

About 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine

3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine (PubChem CID 171924286) has the molecular formula C28H36F3N9O4S and a molecular weight of 651.72 g/mol. Its IUPAC name is 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine.

Molecular Properties

• Compound Name: 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine
• PubChem CID: 171924286
• Molecular Formula: C28H36F3N9O4S
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.26
• IUPAC Name: 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN3CCOCC3)cnc21.NCCN1CCOCC1
• InChI: InChI=1S/C22H22F3N7O3S.C6H14N2O/c1-31-18-16(10-13(12-27-18)19(33)26-4-5-32-6-8-34-9-7-32)28-20(31)30-21-29-15-3-2-14(11-17(15)36-21)35-22(23,24)25;7-1-2-8-3-5-9-6-4-8/h2-3,10-12H,4-9H2,1H3,(H,26,33)(H,28,29,30);1-7H2
• InChIKey: LEUUPEBYYAKWLG-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine?

The IUPAC name of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine (CID 171924286) is 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine.

What is the SMILES notation for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine?

The canonical SMILES for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCN3CCOCC3)cnc21.NCCN1CCOCC1.

What is the InChIKey of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine?

The InChIKey is LEUUPEBYYAKWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S.C6H14N2O/c1-31-18-16(10-13(12-27-18)19(33)26-4-5-32-6-8-34-9-7-32)28-20(31)30-21-29-15-3-2-14(11-17(15)36-21)35-22(23,24)25;7-1-2-8-3-5-9-6-4-8/h2-3,10-12H,4-9H2,1H3,(H,26,33)(H,28,29,30);1-7H2.

What are the key properties of 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine?

3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine has a molecular weight of 651.72 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-(2-morpholin-4-ylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide;2-morpholin-4-ylethanamine is sourced from PubChem (CID 171924286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).