cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol

C26H27F3N8O — CID 129260563

About cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol

cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol (PubChem CID 129260563) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol.

Molecular Properties

• Compound Name: cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol
• PubChem CID: 129260563
• Molecular Formula: C26H27F3N8O
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.23
• IUPAC Name: cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol
• SMILES: OC(C1CC1)N1CCN(Cc2cc(Nc3nc4ccc(-c5ccncn5)cc4[nH]3)nc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H27F3N8O/c27-26(28,29)22-11-16(14-36-7-9-37(10-8-36)24(38)17-1-2-17)12-23(34-22)35-25-32-20-4-3-18(13-21(20)33-25)19-5-6-30-15-31-19/h3-6,11-13,15,17,24,38H,1-2,7-10,14H2,(H2,32,33,34,35)
• InChIKey: TYPWPQXYKWBAQR-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol?

The IUPAC name of cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol (CID 129260563) is cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol.

What is the SMILES notation for cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol?

The canonical SMILES for cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol is OC(C1CC1)N1CCN(Cc2cc(Nc3nc4ccc(-c5ccncn5)cc4[nH]3)nc(C(F)(F)F)c2)CC1.

What is the InChIKey of cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol?

The InChIKey is TYPWPQXYKWBAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O/c27-26(28,29)22-11-16(14-36-7-9-37(10-8-36)24(38)17-1-2-17)12-23(34-22)35-25-32-20-4-3-18(13-21(20)33-25)19-5-6-30-15-31-19/h3-6,11-13,15,17,24,38H,1-2,7-10,14H2,(H2,32,33,34,35).

What are the key properties of cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol?

cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol has a molecular weight of 524.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[[2-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanol is sourced from PubChem (CID 129260563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).