2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol

C29H28F2N6O4 — CID 89487568

IUPAC2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCOCCO)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F2N6O4/c1-2-40-20-15-23(30)22(24(31)16-20)18-37-25-6-4-3-5-21(25)27(36-37)29-33-17-26(41-14-13-39-12-11-38)28(35-29)34-19-7-9-32-10-8-19/h3-10,15-17,38H,2,11-14,18H2,1H3,(H,32,33,34,35)
InChIKeyBYGQZPGVGFAQKB-UHFFFAOYSA-N
MW562.58 g/mol
LogP4.74
Rot. Bonds13

About 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol

2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol (PubChem CID 89487568) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol
PubChem CID89487568
Molecular FormulaC29H28F2N6O4
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC Name2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCOCCO)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F2N6O4/c1-2-40-20-15-23(30)22(24(31)16-20)18-37-25-6-4-3-5-21(25)27(36-37)29-33-17-26(41-14-13-39-12-11-38)28(35-29)34-19-7-9-32-10-8-19/h3-10,15-17,38H,2,11-14,18H2,1H3,(H,32,33,34,35)
InChIKeyBYGQZPGVGFAQKB-UHFFFAOYSA-N
XLogP4.74
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol?
The IUPAC name of 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol (CID 89487568) is 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCOCCO)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol?
The InChIKey is BYGQZPGVGFAQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-2-40-20-15-23(30)22(24(31)16-20)18-37-25-6-4-3-5-21(25)27(36-37)29-33-17-26(41-14-13-39-12-11-38)28(35-29)34-19-7-9-32-10-8-19/h3-10,15-17,38H,2,11-14,18H2,1H3,(H,32,33,34,35).
What are the key properties of 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol?
2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol has a molecular weight of 562.58 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxyethoxy]ethanol is sourced from PubChem (CID 89487568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).