[2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol

C35H39F2N7O5 — CID 130426155

About [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol

[2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 130426155) has the molecular formula C35H39F2N7O5 and a molecular weight of 675.74 g/mol. Its IUPAC name is [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

• Compound Name: [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol
• PubChem CID: 130426155
• Molecular Formula: C35H39F2N7O5
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.30
• IUPAC Name: [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCC4CN(C(O)OC(C)(C)C)CCO4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C35H39F2N7O5/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/h6-13,16-18,24,34,45H,5,14-15,19-21H2,1-4H3,(H,38,39,40,41)
• InChIKey: AQHPOKYSSOOVBN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The IUPAC name of [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 130426155) is [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol.

What is the SMILES notation for [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The canonical SMILES for [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol 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 [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol?

The InChIKey is AQHPOKYSSOOVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N7O5/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/h6-13,16-18,24,34,45H,5,14-15,19-21H2,1-4H3,(H,38,39,40,41).

What are the key properties of [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol?

[2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 675.74 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxymethyl]morpholin-4-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 130426155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).