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

C27H39F3N6O3 — CID 118881297

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H39F3N6O3/c1-19-16-35(9-10-36(19)18-27(28,29)30)25-14-24(34(3)21-7-11-38-12-8-21)32-26(33-25)20-5-4-6-23(13-20)39-17-22(37)15-31-2/h4-6,13-14,19,21-22,31,37H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1
InChIKeyBSTYVXIBOGMQMT-YDNXMHBPSA-N
MW552.64 g/mol
LogP2.79
Rot. Bonds10

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

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881297) has the molecular formula C27H39F3N6O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881297
Molecular FormulaC27H39F3N6O3
Molecular Weight552.64 g/mol
Exact Mass552.30
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H39F3N6O3/c1-19-16-35(9-10-36(19)18-27(28,29)30)25-14-24(34(3)21-7-11-38-12-8-21)32-26(33-25)20-5-4-6-23(13-20)39-17-22(37)15-31-2/h4-6,13-14,19,21-22,31,37H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1
InChIKeyBSTYVXIBOGMQMT-YDNXMHBPSA-N
XLogP2.79
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881297) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is BSTYVXIBOGMQMT-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H39F3N6O3/c1-19-16-35(9-10-36(19)18-27(28,29)30)25-14-24(34(3)21-7-11-38-12-8-21)32-26(33-25)20-5-4-6-23(13-20)39-17-22(37)15-31-2/h4-6,13-14,19,21-22,31,37H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 552.64 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).