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

C27H25F2N7O2 — CID 71540875

IUPAC5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H25F2N7O2/c1-2-37-18-13-21(28)20(22(29)14-18)16-36-23-6-4-3-5-19(23)25(35-36)27-32-15-24(38-12-9-30)26(34-27)33-17-7-10-31-11-8-17/h3-8,10-11,13-15H,2,9,12,16,30H2,1H3,(H,31,32,33,34)
InChIKeyWIZMQSUYMAPRIN-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.69
Rot. Bonds10

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

5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71540875) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71540875
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCN)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H25F2N7O2/c1-2-37-18-13-21(28)20(22(29)14-18)16-36-23-6-4-3-5-19(23)25(35-36)27-32-15-24(38-12-9-30)26(34-27)33-17-7-10-31-11-8-17/h3-8,10-11,13-15H,2,9,12,16,30H2,1H3,(H,31,32,33,34)
InChIKeyWIZMQSUYMAPRIN-UHFFFAOYSA-N
XLogP4.69
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 71540875) is 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is WIZMQSUYMAPRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-2-37-18-13-21(28)20(22(29)14-18)16-36-23-6-4-3-5-19(23)25(35-36)27-32-15-24(38-12-9-30)26(34-27)33-17-7-10-31-11-8-17/h3-8,10-11,13-15H,2,9,12,16,30H2,1H3,(H,31,32,33,34).
What are the key properties of 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 517.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxy)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).