4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane

C28H34ClFN6 — CID 171804854

About 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane

4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane (PubChem CID 171804854) has the molecular formula C28H34ClFN6 and a molecular weight of 509.07 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane.

Molecular Properties

• Compound Name: 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
• PubChem CID: 171804854
• Molecular Formula: C28H34ClFN6
• Molecular Weight: 509.07 g/mol
• Exact Mass: 508.25
• IUPAC Name: 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane
• SMILES: CCC.CNc1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C25H26ClFN6.C3H8/c1-14-9-15(11-17(27)10-14)19-13-30-24(29-2)22(23(19)33-7-5-18(28)6-8-33)25-31-20-4-3-16(26)12-21(20)32-25;1-3-2/h3-4,9-13,18H,5-8,28H2,1-2H3,(H,29,30)(H,31,32);3H2,1-2H3
• InChIKey: GSOBXDWNUKVSBX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.07
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane?

The IUPAC name of 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane (CID 171804854) is 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane.

What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane?

The canonical SMILES for 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane is CCC.CNc1ncc(-c2cc(C)cc(F)c2)c(N2CCC(N)CC2)c1-c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane?

The InChIKey is GSOBXDWNUKVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6.C3H8/c1-14-9-15(11-17(27)10-14)19-13-30-24(29-2)22(23(19)33-7-5-18(28)6-8-33)25-31-20-4-3-16(26)12-21(20)32-25;1-3-2/h3-4,9-13,18H,5-8,28H2,1-2H3,(H,29,30)(H,31,32);3H2,1-2H3.

What are the key properties of 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane?

4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane has a molecular weight of 509.07 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-N-methylpyridin-2-amine;propane is sourced from PubChem (CID 171804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).