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

C25H22ClF2N5O2 — CID 123970583

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

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 123970583) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 123970583
• Molecular Formula: C25H22ClF2N5O2
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.14
• IUPAC Name: [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
• SMILES: CC1CCCN(C(=O)c2c(F)cc(F)cc2-c2ncccn2)C1CNc1nc2ccc(Cl)cc2o1
• InChI: InChI=1S/C25H22ClF2N5O2/c1-14-4-2-9-33(20(14)13-31-25-32-19-6-5-15(26)10-21(19)35-25)24(34)22-17(11-16(27)12-18(22)28)23-29-7-3-8-30-23/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,31,32)
• InChIKey: FRXZMBQBVKSGMB-UHFFFAOYSA-N
• XLogP: 5.57
• 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	497.93
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone (CID 123970583) is [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone.

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

The canonical SMILES for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2c(F)cc(F)cc2-c2ncccn2)C1CNc1nc2ccc(Cl)cc2o1.

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

The InChIKey is FRXZMBQBVKSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-14-4-2-9-33(20(14)13-31-25-32-19-6-5-15(26)10-21(19)35-25)24(34)22-17(11-16(27)12-18(22)28)23-29-7-3-8-30-23/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,31,32).

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

[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 497.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123970583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).