3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C26H23F3N8O2 — CID 129261881

About 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129261881) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129261881
• Molecular Formula: C26H23F3N8O2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc6ccoc56)cc4[nH]3)c2)CC1
• InChI: InChI=1S/C26H23F3N8O2/c27-26(28,29)13-22(38)37-8-6-36(7-9-37)14-16-3-5-30-21(11-16)35-25-33-18-2-1-17(12-20(18)34-25)23-24-19(4-10-39-24)31-15-32-23/h1-5,10-12,15H,6-9,13-14H2,(H2,30,33,34,35)
• InChIKey: AITSPDGWOYDBNY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129261881) is 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc6ccoc56)cc4[nH]3)c2)CC1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is AITSPDGWOYDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c27-26(28,29)13-22(38)37-8-6-36(7-9-37)14-16-3-5-30-21(11-16)35-25-33-18-2-1-17(12-20(18)34-25)23-24-19(4-10-39-24)31-15-32-23/h1-5,10-12,15H,6-9,13-14H2,(H2,30,33,34,35).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 536.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[(6-furo[3,2-d]pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).