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

C27H41FN6O3 — CID 118881281

IUPAC1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CCF)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H41FN6O3/c1-20-18-34(12-11-33(20)10-9-28)26-16-25(32(3)22-7-13-36-14-8-22)30-27(31-26)21-5-4-6-24(15-21)37-19-23(35)17-29-2/h4-6,15-16,20,22-23,29,35H,7-14,17-19H2,1-3H3/t20-,23?/m0/s1
InChIKeyLXJXEDFBFMPGIO-AJZOCDQUSA-N
MW516.66 g/mol
LogP2.20
Rot. Bonds11

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

1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881281) has the molecular formula C27H41FN6O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881281
Molecular FormulaC27H41FN6O3
Molecular Weight516.66 g/mol
Exact Mass516.32
IUPAC Name1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CCF)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H41FN6O3/c1-20-18-34(12-11-33(20)10-9-28)26-16-25(32(3)22-7-13-36-14-8-22)30-27(31-26)21-5-4-6-24(15-21)37-19-23(35)17-29-2/h4-6,15-16,20,22-23,29,35H,7-14,17-19H2,1-3H3/t20-,23?/m0/s1
InChIKeyLXJXEDFBFMPGIO-AJZOCDQUSA-N
XLogP2.20
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881281) is 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-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-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCN(CCF)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LXJXEDFBFMPGIO-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H41FN6O3/c1-20-18-34(12-11-33(20)10-9-28)26-16-25(32(3)22-7-13-36-14-8-22)30-27(31-26)21-5-4-6-24(15-21)37-19-23(35)17-29-2/h4-6,15-16,20,22-23,29,35H,7-14,17-19H2,1-3H3/t20-,23?/m0/s1.
What are the key properties of 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 516.66 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3S)-4-(2-fluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).