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

C26H37F3N6O3 — CID 118881288

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)(F)F)CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H37F3N6O3/c1-30-16-21(36)17-38-22-5-3-4-19(14-22)25-31-23(33(2)20-6-12-37-13-7-20)15-24(32-25)35-10-8-34(9-11-35)18-26(27,28)29/h3-5,14-15,20-21,30,36H,6-13,16-18H2,1-2H3
InChIKeyJKMGNMNZCNRKRN-UHFFFAOYSA-N
MW538.62 g/mol
LogP2.40
Rot. Bonds10

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881288) has the molecular formula C26H37F3N6O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881288
Molecular FormulaC26H37F3N6O3
Molecular Weight538.62 g/mol
Exact Mass538.29
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)(F)F)CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H37F3N6O3/c1-30-16-21(36)17-38-22-5-3-4-19(14-22)25-31-23(33(2)20-6-12-37-13-7-20)15-24(32-25)35-10-8-34(9-11-35)18-26(27,28)29/h3-5,14-15,20-21,30,36H,6-13,16-18H2,1-2H3
InChIKeyJKMGNMNZCNRKRN-UHFFFAOYSA-N
XLogP2.40
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[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-[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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881288) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[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-[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-[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)CC3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is JKMGNMNZCNRKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N6O3/c1-30-16-21(36)17-38-22-5-3-4-19(14-22)25-31-23(33(2)20-6-12-37-13-7-20)15-24(32-25)35-10-8-34(9-11-35)18-26(27,28)29/h3-5,14-15,20-21,30,36H,6-13,16-18H2,1-2H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 538.62 g/mol, XLogP of 2.40, 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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).