1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

C75H93F2N17O13 — CID 160504813

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(F)c(N3CCN(C(=O)OC)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H32N6O4.C25H31FN6O5.C24H30FN5O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4;1-15-20(16(2)37-30-15)22-21(26)24(31-8-10-32(11-9-31)25(34)35-4)29-23(28-22)17-6-5-7-19(12-17)36-14-18(33)13-27-3;1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3;5-7,12,18,27,33H,8-11,13-14H2,1-4H3;4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29)/t19-,20-,21?;;/m0../s1
InChIKeyQSGJOCUZUDYCGN-LPPMMVHDSA-N
MW1478.67 g/mol
LogP7.69
Rot. Bonds25

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 160504813) has the molecular formula C75H93F2N17O13 and a molecular weight of 1478.67 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID160504813
Molecular FormulaC75H93F2N17O13
Molecular Weight1478.67 g/mol
Exact Mass1477.71
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(F)c(N3CCN(C(=O)OC)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H32N6O4.C25H31FN6O5.C24H30FN5O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4;1-15-20(16(2)37-30-15)22-21(26)24(31-8-10-32(11-9-31)25(34)35-4)29-23(28-22)17-6-5-7-19(12-17)36-14-18(33)13-27-3;1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3;5-7,12,18,27,33H,8-11,13-14H2,1-4H3;4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29)/t19-,20-,21?;;/m0../s1
InChIKeyQSGJOCUZUDYCGN-LPPMMVHDSA-N
XLogP7.69
TPSA357.49 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001478.67
LogP ≤ 57.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 160504813) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(F)c(N3CCN(C(=O)OC)CC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(C)=O)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)c(F)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QSGJOCUZUDYCGN-LPPMMVHDSA-N. The full InChI is InChI=1S/C26H32N6O4.C25H31FN6O5.C24H30FN5O4/c1-15-25(16(2)36-30-15)23-10-24(32-13-19-9-20(32)12-31(19)17(3)33)29-26(28-23)18-6-5-7-22(8-18)35-14-21(34)11-27-4;1-15-20(16(2)37-30-15)22-21(26)24(31-8-10-32(11-9-31)25(34)35-4)29-23(28-22)17-6-5-7-19(12-17)36-14-18(33)13-27-3;1-14-20(15(2)34-30-14)22-21(25)24(27-17-7-9-32-10-8-17)29-23(28-22)16-5-4-6-19(11-16)33-13-18(31)12-26-3/h5-8,10,19-21,27,34H,9,11-14H2,1-4H3;5-7,12,18,27,33H,8-11,13-14H2,1-4H3;4-6,11,17-18,26,31H,7-10,12-13H2,1-3H3,(H,27,28,29)/t19-,20-,21?;;/m0../s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1478.67 g/mol, XLogP of 7.69, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[(1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 160504813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).