[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone

C26H25ClFN5O2 — CID 118319957

About [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 118319957) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118319957
• Molecular Formula: C26H25ClFN5O2
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.17
• IUPAC Name: [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone
• SMILES: Cc1cc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c(-c2ncccn2)c1
• InChI: InChI=1S/C26H25ClFN5O2/c1-15-11-18(24-29-8-4-9-30-24)23(19(28)12-15)25(34)33-10-3-5-16(2)21(33)14-31-26-32-20-7-6-17(27)13-22(20)35-26/h4,6-9,11-13,16,21H,3,5,10,14H2,1-2H3,(H,31,32)/t16-,21-/m1/s1
• InChIKey: CFKMJTNKCOIGQN-IIBYNOLFSA-N
• XLogP: 5.74
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone (CID 118319957) is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone is Cc1cc(F)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c(-c2ncccn2)c1.

What is the InChIKey of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone?

The InChIKey is CFKMJTNKCOIGQN-IIBYNOLFSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-15-11-18(24-29-8-4-9-30-24)23(19(28)12-15)25(34)33-10-3-5-16(2)21(33)14-31-26-32-20-7-6-17(27)13-22(20)35-26/h4,6-9,11-13,16,21H,3,5,10,14H2,1-2H3,(H,31,32)/t16-,21-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone?

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 493.97 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-fluoro-4-methyl-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118319957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).