4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide

C23H22F3N9O2 — CID 57335957

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide (PubChem CID 57335957) has the molecular formula C23H22F3N9O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide
• PubChem CID: 57335957
• Molecular Formula: C23H22F3N9O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide
• SMILES: Nc1nccc(COc2cccnc2N2CCN(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)n1
• InChI: InChI=1S/C23H22F3N9O2/c24-23(25,26)14-3-4-16-17(12-14)32-21(31-16)33-22(36)35-10-8-34(9-11-35)19-18(2-1-6-28-19)37-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H2,27,29,30)(H2,31,32,33,36)
• InChIKey: VNUZSZFPWFUKKL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 138.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide (CID 57335957) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide is Nc1nccc(COc2cccnc2N2CCN(C(=O)Nc3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)n1.

What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide?

The InChIKey is VNUZSZFPWFUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O2/c24-23(25,26)14-3-4-16-17(12-14)32-21(31-16)33-22(36)35-10-8-34(9-11-35)19-18(2-1-6-28-19)37-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H2,27,29,30)(H2,31,32,33,36).

What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide?

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 57335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).