2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine

C31H31F2N7O3 — CID 89488611

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN4CCOCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H31F2N7O3/c1-2-42-22-17-25(32)24(26(33)18-22)20-40-27-6-4-3-5-23(27)29(38-40)31-35-19-28(43-16-13-39-11-14-41-15-12-39)30(37-31)36-21-7-9-34-10-8-21/h3-10,17-19H,2,11-16,20H2,1H3,(H,34,35,36,37)
InChIKeyRHVMYHXFKZDMOX-UHFFFAOYSA-N
MW587.63 g/mol
LogP5.07
Rot. Bonds11

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 89488611) has the molecular formula C31H31F2N7O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID89488611
Molecular FormulaC31H31F2N7O3
Molecular Weight587.63 g/mol
Exact Mass587.25
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN4CCOCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H31F2N7O3/c1-2-42-22-17-25(32)24(26(33)18-22)20-40-27-6-4-3-5-23(27)29(38-40)31-35-19-28(43-16-13-39-11-14-41-15-12-39)30(37-31)36-21-7-9-34-10-8-21/h3-10,17-19H,2,11-16,20H2,1H3,(H,34,35,36,37)
InChIKeyRHVMYHXFKZDMOX-UHFFFAOYSA-N
XLogP5.07
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine (CID 89488611) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN4CCOCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is RHVMYHXFKZDMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3/c1-2-42-22-17-25(32)24(26(33)18-22)20-40-27-6-4-3-5-23(27)29(38-40)31-35-19-28(43-16-13-39-11-14-41-15-12-39)30(37-31)36-21-7-9-34-10-8-21/h3-10,17-19H,2,11-16,20H2,1H3,(H,34,35,36,37).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 587.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-morpholin-4-ylethoxy)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 89488611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).