1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

C26H28F3N5O4 — CID 142467069

About 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 142467069) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 142467069
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone
• SMILES: COc1ccccc1Nc1ncc(-c2ccc(OC)c(OC)c2)c(NC2CCN(C(=O)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C26H28F3N5O4/c1-36-20-7-5-4-6-19(20)32-25-30-15-18(16-8-9-21(37-2)22(14-16)38-3)23(33-25)31-17-10-12-34(13-11-17)24(35)26(27,28)29/h4-9,14-15,17H,10-13H2,1-3H3,(H2,30,31,32,33)
• InChIKey: MDPKWYPYSBXZHN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 142467069) is 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is COc1ccccc1Nc1ncc(-c2ccc(OC)c(OC)c2)c(NC2CCN(C(=O)C(F)(F)F)CC2)n1.

What is the InChIKey of 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is MDPKWYPYSBXZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-36-20-7-5-4-6-19(20)32-25-30-15-18(16-8-9-21(37-2)22(14-16)38-3)23(33-25)31-17-10-12-34(13-11-17)24(35)26(27,28)29/h4-9,14-15,17H,10-13H2,1-3H3,(H2,30,31,32,33).

What are the key properties of 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 531.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(3,4-dimethoxyphenyl)-2-(2-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142467069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).