1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C35H35F3N10O4 — CID 123267082

IUPAC1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(O)COc4nc(Nc5cnn(C)c5)nc(-c5cc(F)c(OC)c(F)c5)c4C)c3)ncc2C)cc1F
InChIInChI=1S/C35H35F3N10O4/c1-6-51-29-8-7-21(9-26(29)36)30-19(2)12-39-34(44-30)42-24-14-41-48(16-24)17-25(49)18-52-33-20(3)31(22-10-27(37)32(50-5)28(38)11-22)45-35(46-33)43-23-13-40-47(4)15-23/h7-16,25,49H,6,17-18H2,1-5H3,(H,39,42,44)(H,43,45,46)
InChIKeyILSBGZOHMBTQLG-UHFFFAOYSA-N
MW716.73 g/mol
LogP5.90
Rot. Bonds14

About 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol

1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 123267082) has the molecular formula C35H35F3N10O4 and a molecular weight of 716.73 g/mol. Its IUPAC name is 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
PubChem CID123267082
Molecular FormulaC35H35F3N10O4
Molecular Weight716.73 g/mol
Exact Mass716.28
IUPAC Name1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
SMILESCCOc1ccc(-c2nc(Nc3cnn(CC(O)COc4nc(Nc5cnn(C)c5)nc(-c5cc(F)c(OC)c(F)c5)c4C)c3)ncc2C)cc1F
InChIInChI=1S/C35H35F3N10O4/c1-6-51-29-8-7-21(9-26(29)36)30-19(2)12-39-34(44-30)42-24-14-41-48(16-24)17-25(49)18-52-33-20(3)31(22-10-27(37)32(50-5)28(38)11-22)45-35(46-33)43-23-13-40-47(4)15-23/h7-16,25,49H,6,17-18H2,1-5H3,(H,39,42,44)(H,43,45,46)
InChIKeyILSBGZOHMBTQLG-UHFFFAOYSA-N
XLogP5.90
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.73
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol with MolForge

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Related Compounds

2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
US9765058, Example 2-2-10
CID 86580572
2-(Oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295163
5-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295176
US9765058, Example 2-2-6
CID 86582844
US10266548, Example 13-1
CID 89487393
US10266548, Example 8-4
CID 89487463
US10266548, Example 4-17
CID 89487568
US10266548, Example 4-10
CID 89488615
US10266548, Example 4-9
CID 89495360
2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-ol
CID 136271309

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 123267082) is 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is CCOc1ccc(-c2nc(Nc3cnn(CC(O)COc4nc(Nc5cnn(C)c5)nc(-c5cc(F)c(OC)c(F)c5)c4C)c3)ncc2C)cc1F.
What is the InChIKey of 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
The InChIKey is ILSBGZOHMBTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N10O4/c1-6-51-29-8-7-21(9-26(29)36)30-19(2)12-39-34(44-30)42-24-14-41-48(16-24)17-25(49)18-52-33-20(3)31(22-10-27(37)32(50-5)28(38)11-22)45-35(46-33)43-23-13-40-47(4)15-23/h7-16,25,49H,6,17-18H2,1-5H3,(H,39,42,44)(H,43,45,46).
What are the key properties of 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol?
1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 716.73 g/mol, XLogP of 5.90, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-difluoro-4-methoxyphenyl)-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxy-3-[4-[[4-(4-ethoxy-3-fluorophenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 123267082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).