1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C₂₆H₃₉FN₆O₃ — CID 118881298

About 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881298) has the molecular formula C₂₆H₃₉FN₆O₃ and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118881298
• Molecular Formula: C₂₆H₃₉FN₆O₃
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.31
• IUPAC Name: 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(N3CCN(CCF)CC3)cc(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C26H39FN6O3/c1-28-18-22(34)19-36-23-5-3-4-20(16-23)26-29-24(31(2)21-6-14-35-15-7-21)17-25(30-26)33-12-10-32(9-8-27)11-13-33/h3-5,16-17,21-22,28,34H,6-15,18-19H2,1-2H3
• InChIKey: SWQBLFVBPREKBT-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881298) is 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCN(CCF)CC3)cc(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is SWQBLFVBPREKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN6O3/c1-28-18-22(34)19-36-23-5-3-4-20(16-23)26-29-24(31(2)21-6-14-35-15-7-21)17-25(30-26)33-12-10-32(9-8-27)11-13-33/h3-5,16-17,21-22,28,34H,6-15,18-19H2,1-2H3.

What are the key properties of 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 502.64 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118881298 — identifiers, structure, computed properties (public domain)

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