[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone

C52H50ClFN10O4 — CID 123823950

About [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone (PubChem CID 123823950) has the molecular formula C52H50ClFN10O4 and a molecular weight of 933.49 g/mol. Its IUPAC name is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone.

Molecular Properties

• Compound Name: [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone
• PubChem CID: 123823950
• Molecular Formula: C52H50ClFN10O4
• Molecular Weight: 933.49 g/mol
• Exact Mass: 932.37
• IUPAC Name: [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone
• SMILES: Cc1ccc(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c(-c2nccc(C3CCN(C(=O)c4ccc(C)cc4-c4ncccn4)C(CNc4nc5cc(F)ccc5o4)C3C)n2)c1
• InChI: InChI=1S/C52H50ClFN10O4/c1-29-8-12-36(38(23-29)47-55-18-6-19-56-47)50(66)64-22-17-35(32(4)44(64)28-59-52-62-42-26-34(54)11-15-46(42)68-52)40-16-20-57-48(60-40)39-24-30(2)9-13-37(39)49(65)63-21-5-7-31(3)43(63)27-58-51-61-41-25-33(53)10-14-45(41)67-51/h6,8-16,18-20,23-26,31-32,35,43-44H,5,7,17,21-22,27-28H2,1-4H3,(H,58,61)(H,59,62)
• InChIKey: KCRCHLGCTJHWBR-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.49
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone?

The IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone (CID 123823950) is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone.

What is the SMILES notation for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone?

The canonical SMILES for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone is Cc1ccc(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)c(-c2nccc(C3CCN(C(=O)c4ccc(C)cc4-c4ncccn4)C(CNc4nc5cc(F)ccc5o4)C3C)n2)c1.

What is the InChIKey of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone?

The InChIKey is KCRCHLGCTJHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50ClFN10O4/c1-29-8-12-36(38(23-29)47-55-18-6-19-56-47)50(66)64-22-17-35(32(4)44(64)28-59-52-62-42-26-34(54)11-15-46(42)68-52)40-16-20-57-48(60-40)39-24-30(2)9-13-37(39)49(65)63-21-5-7-31(3)43(63)27-58-51-61-41-25-33(53)10-14-45(41)67-51/h6,8-16,18-20,23-26,31-32,35,43-44H,5,7,17,21-22,27-28H2,1-4H3,(H,58,61)(H,59,62).

What are the key properties of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone?

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone has a molecular weight of 933.49 g/mol, XLogP of 10.39, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methyl-1-(4-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-4-yl]pyrimidin-2-yl]-4-methylphenyl]methanone is sourced from PubChem (CID 123823950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).