3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

C29H32F3N9O2 — CID 129261375

About 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 129261375) has the molecular formula C29H32F3N9O2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129261375
• Molecular Formula: C29H32F3N9O2
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
• SMILES: CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C29H32F3N9O2/c1-19(39-6-8-41(9-7-39)27(42)17-29(30,31)32)20-4-5-33-25(15-20)38-28-36-22-3-2-21(14-24(22)37-28)23-16-26(35-18-34-23)40-10-12-43-13-11-40/h2-5,14-16,18-19H,6-13,17H2,1H3,(H2,33,36,37,38)
• InChIKey: GGTWSIIRYJIVKU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one (CID 129261375) is 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?

The InChIKey is GGTWSIIRYJIVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O2/c1-19(39-6-8-41(9-7-39)27(42)17-29(30,31)32)20-4-5-33-25(15-20)38-28-36-22-3-2-21(14-24(22)37-28)23-16-26(35-18-34-23)40-10-12-43-13-11-40/h2-5,14-16,18-19H,6-13,17H2,1H3,(H2,33,36,37,38).

What are the key properties of 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 595.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129261375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).