tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate

C35H37F2N7O5 — CID 89495304

IUPACtert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CN(C(=O)OC(C)(C)C)CCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H37F2N7O5/c1-5-46-23-16-27(36)26(28(37)17-23)20-44-29-9-7-6-8-25(29)31(42-44)33-39-18-30(32(41-33)40-22-10-12-38-13-11-22)48-21-24-19-43(14-15-47-24)34(45)49-35(2,3)4/h6-13,16-18,24H,5,14-15,19-21H2,1-4H3,(H,38,39,40,41)
InChIKeyJBLNSQGWUGYYLX-UHFFFAOYSA-N
MW673.72 g/mol
LogP6.37
Rot. Bonds10

About tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 89495304) has the molecular formula C35H37F2N7O5 and a molecular weight of 673.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID89495304
Molecular FormulaC35H37F2N7O5
Molecular Weight673.72 g/mol
Exact Mass673.28
IUPAC Nametert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CN(C(=O)OC(C)(C)C)CCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C35H37F2N7O5/c1-5-46-23-16-27(36)26(28(37)17-23)20-44-29-9-7-6-8-25(29)31(42-44)33-39-18-30(32(41-33)40-22-10-12-38-13-11-22)48-21-24-19-43(14-15-47-24)34(45)49-35(2,3)4/h6-13,16-18,24H,5,14-15,19-21H2,1-4H3,(H,38,39,40,41)
InChIKeyJBLNSQGWUGYYLX-UHFFFAOYSA-N
XLogP6.37
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate (CID 89495304) is tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CN(C(=O)OC(C)(C)C)CCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is JBLNSQGWUGYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O5/c1-5-46-23-16-27(36)26(28(37)17-23)20-44-29-9-7-6-8-25(29)31(42-44)33-39-18-30(32(41-33)40-22-10-12-38-13-11-22)48-21-24-19-43(14-15-47-24)34(45)49-35(2,3)4/h6-13,16-18,24H,5,14-15,19-21H2,1-4H3,(H,38,39,40,41).
What are the key properties of tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 673.72 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 89495304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).