1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C26H26ClF3N8O — CID 129261765

About 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 129261765) has the molecular formula C26H26ClF3N8O and a molecular weight of 559.00 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• PubChem CID: 129261765
• Molecular Formula: C26H26ClF3N8O
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.19
• IUPAC Name: 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
• SMILES: Cc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2Cl)ncn1
• InChI: InChI=1S/C26H26ClF3N8O/c1-15-11-20(33-14-32-15)18-3-4-19-24(23(18)27)36-25(34-19)35-21-12-17(5-6-31-21)16(2)37-7-9-38(10-8-37)22(39)13-26(28,29)30/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H2,31,34,35,36)
• InChIKey: GEKMHAQGAVTQPE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 129261765) is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

What is the SMILES notation for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The canonical SMILES for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)nc3c2Cl)ncn1.

What is the InChIKey of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

The InChIKey is GEKMHAQGAVTQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N8O/c1-15-11-20(33-14-32-15)18-3-4-19-24(23(18)27)36-25(34-19)35-21-12-17(5-6-31-21)16(2)37-7-9-38(10-8-37)22(39)13-26(28,29)30/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H2,31,34,35,36).

What are the key properties of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?

1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 559.00 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 129261765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).