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

IUPAC1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CCF)CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=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
InChIKeySWQBLFVBPREKBT-UHFFFAOYSA-N
MW502.64 g/mol
LogP1.81
Rot. Bonds11

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 Name1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881298
Molecular FormulaC26H39FN6O3
Molecular Weight502.64 g/mol
Exact Mass502.31
IUPAC Name1-[3-[4-[4-(2-fluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CCF)CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=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
InChIKeySWQBLFVBPREKBT-UHFFFAOYSA-N
XLogP1.81
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).