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

C27H27F3N8O2 — CID 129245577

IUPACcyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)cc(C(F)(F)F)n4)[nH]c3c2)n1
InChIInChI=1S/C27H27F3N8O2/c1-40-26-31-7-6-19(34-26)18-4-5-20-21(14-18)33-25(32-20)36-23-13-16(12-22(35-23)27(28,29)30)15-37-8-10-38(11-9-37)24(39)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H2,32,33,35,36)
InChIKeyLDSZTEGENUGWMV-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.24
Rot. Bonds7

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

cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245577) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID129245577
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Namecyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)cc(C(F)(F)F)n4)[nH]c3c2)n1
InChIInChI=1S/C27H27F3N8O2/c1-40-26-31-7-6-19(34-26)18-4-5-20-21(14-18)33-25(32-20)36-23-13-16(12-22(35-23)27(28,29)30)15-37-8-10-38(11-9-37)24(39)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H2,32,33,35,36)
InChIKeyLDSZTEGENUGWMV-UHFFFAOYSA-N
XLogP4.24
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245577) is cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone is COc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)cc(C(F)(F)F)n4)[nH]c3c2)n1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is LDSZTEGENUGWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-40-26-31-7-6-19(34-26)18-4-5-20-21(14-18)33-25(32-20)36-23-13-16(12-22(35-23)27(28,29)30)15-37-8-10-38(11-9-37)24(39)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H2,32,33,35,36).
What are the key properties of cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 552.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-6-(trifluoromethyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).