6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine

C25H27F3N8O3S — CID 129245622

IUPAC6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1cncnc1-c1ccc2nc(Nc3cc(CN4CCN(S(=O)(=O)CCC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C25H27F3N8O3S/c1-39-21-14-29-16-31-23(21)18-2-3-19-20(13-18)33-24(32-19)34-22-12-17(4-6-30-22)15-35-7-9-36(10-8-35)40(37,38)11-5-25(26,27)28/h2-4,6,12-14,16H,5,7-11,15H2,1H3,(H2,30,32,33,34)
InChIKeyMJDRIZZZKQZXBJ-UHFFFAOYSA-N
MW576.61 g/mol
LogP3.57
Rot. Bonds9

About 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine

6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 129245622) has the molecular formula C25H27F3N8O3S and a molecular weight of 576.61 g/mol. Its IUPAC name is 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID129245622
Molecular FormulaC25H27F3N8O3S
Molecular Weight576.61 g/mol
Exact Mass576.19
IUPAC Name6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine
SMILESCOc1cncnc1-c1ccc2nc(Nc3cc(CN4CCN(S(=O)(=O)CCC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIInChI=1S/C25H27F3N8O3S/c1-39-21-14-29-16-31-23(21)18-2-3-19-20(13-18)33-24(32-19)34-22-12-17(4-6-30-22)15-35-7-9-36(10-8-35)40(37,38)11-5-25(26,27)28/h2-4,6,12-14,16H,5,7-11,15H2,1H3,(H2,30,32,33,34)
InChIKeyMJDRIZZZKQZXBJ-UHFFFAOYSA-N
XLogP3.57
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine 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 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine (CID 129245622) is 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine is COc1cncnc1-c1ccc2nc(Nc3cc(CN4CCN(S(=O)(=O)CCC(F)(F)F)CC4)ccn3)[nH]c2c1.
What is the InChIKey of 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is MJDRIZZZKQZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3S/c1-39-21-14-29-16-31-23(21)18-2-3-19-20(13-18)33-24(32-19)34-22-12-17(4-6-30-22)15-35-7-9-36(10-8-35)40(37,38)11-5-25(26,27)28/h2-4,6,12-14,16H,5,7-11,15H2,1H3,(H2,30,32,33,34).
What are the key properties of 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine?
6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 576.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methoxypyrimidin-4-yl)-N-[4-[[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methyl]-2-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 129245622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).