N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid

C29H34F4N8O3S2 — CID 172569661

About N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid

N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid (PubChem CID 172569661) has the molecular formula C29H34F4N8O3S2 and a molecular weight of 682.77 g/mol. Its IUPAC name is N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid
• PubChem CID: 172569661
• Molecular Formula: C29H34F4N8O3S2
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.21
• IUPAC Name: N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid
• SMILES: CCCS(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N(CC)CCNC)cn3)n2)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33FN8OS2.C2HF3O2/c1-5-16-39(37)35-21-9-7-8-20(24(21)28)25-26(38-18(3)32-25)22-12-13-30-27(33-22)34-23-11-10-19(17-31-23)36(6-2)15-14-29-4;3-2(4,5)1(6)7/h7-13,17,29,35H,5-6,14-16H2,1-4H3,(H,30,31,33,34);(H,6,7)
• InChIKey: FSBJFEPYTLHNJJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 145.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid (CID 172569661) is N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid is CCCS(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N(CC)CCNC)cn3)n2)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid?

The InChIKey is FSBJFEPYTLHNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8OS2.C2HF3O2/c1-5-16-39(37)35-21-9-7-8-20(24(21)28)25-26(38-18(3)32-25)22-12-13-30-27(33-22)34-23-11-10-19(17-31-23)36(6-2)15-14-29-4;3-2(4,5)1(6)7/h7-13,17,29,35H,5-6,14-16H2,1-4H3,(H,30,31,33,34);(H,6,7).

What are the key properties of N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid?

N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid has a molecular weight of 682.77 g/mol, XLogP of 6.02, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[[5-[ethyl-[2-(methylamino)ethyl]amino]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172569661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).