6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine

C29H23F2N9O — CID 78425849

IUPAC6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)nc(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H23F2N9O/c1-2-41-20-15-23(30)22(24(31)16-20)17-40-25-6-4-3-5-21(25)26(39-40)27-36-28(34-18-7-11-32-12-8-18)38-29(37-27)35-19-9-13-33-14-10-19/h3-16H,2,17H2,1H3,(H2,32,33,34,35,36,37,38)
InChIKeyUXJCOUNVVVHUKU-UHFFFAOYSA-N
MW551.56 g/mol
LogP5.89
Rot. Bonds9

About 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine

6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 78425849) has the molecular formula C29H23F2N9O and a molecular weight of 551.56 g/mol. Its IUPAC name is 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine
PubChem CID78425849
Molecular FormulaC29H23F2N9O
Molecular Weight551.56 g/mol
Exact Mass551.20
IUPAC Name6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)nc(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H23F2N9O/c1-2-41-20-15-23(30)22(24(31)16-20)17-40-25-6-4-3-5-21(25)26(39-40)27-36-28(34-18-7-11-32-12-8-18)38-29(37-27)35-19-9-13-33-14-10-19/h3-16H,2,17H2,1H3,(H2,32,33,34,35,36,37,38)
InChIKeyUXJCOUNVVVHUKU-UHFFFAOYSA-N
XLogP5.89
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine (CID 78425849) is 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)nc(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is UXJCOUNVVVHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N9O/c1-2-41-20-15-23(30)22(24(31)16-20)17-40-25-6-4-3-5-21(25)26(39-40)27-36-28(34-18-7-11-32-12-8-18)38-29(37-27)35-19-9-13-33-14-10-19/h3-16H,2,17H2,1H3,(H2,32,33,34,35,36,37,38).
What are the key properties of 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine?
6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 551.56 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-2-N,4-N-dipyridin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 78425849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).