1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H34F2N6O3 — CID 118881137

IUPAC1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)[C@H](C)C3)n2)c1
InChIInChI=1S/C26H34F2N6O3/c1-16-13-34(9-8-33(16)14-23(27)28)24-11-22(25-17(2)32-37-18(25)3)30-26(31-24)19-6-5-7-21(10-19)36-15-20(35)12-29-4/h5-7,10-11,16,20,23,29,35H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1
InChIKeyUWEKLNSARSDJGT-QRIPLOBPSA-N
MW516.59 g/mol
LogP3.15
Rot. Bonds10

About 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881137) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881137
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)[C@H](C)C3)n2)c1
InChIInChI=1S/C26H34F2N6O3/c1-16-13-34(9-8-33(16)14-23(27)28)24-11-22(25-17(2)32-37-18(25)3)30-26(31-24)19-6-5-7-21(10-19)36-15-20(35)12-29-4/h5-7,10-11,16,20,23,29,35H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1
InChIKeyUWEKLNSARSDJGT-QRIPLOBPSA-N
XLogP3.15
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)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-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881137) is 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)F)[C@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is UWEKLNSARSDJGT-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-16-13-34(9-8-33(16)14-23(27)28)24-11-22(25-17(2)32-37-18(25)3)30-26(31-24)19-6-5-7-21(10-19)36-15-20(35)12-29-4/h5-7,10-11,16,20,23,29,35H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1.
What are the key properties of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 516.59 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).