4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine

C26H23F2N7O2 — CID 66614166

IUPAC4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2N)c(OC)c1
InChIInChI=1S/C26H23F2N7O2/c1-36-18-8-7-15(22(10-18)37-2)11-30-24-21(29)13-31-25(33-24)23-19-9-17(27)12-32-26(19)35(34-23)14-16-5-3-4-6-20(16)28/h3-10,12-13H,11,14,29H2,1-2H3,(H,30,31,33)
InChIKeyYNJKNOAJVDGDQJ-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.43
Rot. Bonds8

About 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine

4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine (PubChem CID 66614166) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine
PubChem CID66614166
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2N)c(OC)c1
InChIInChI=1S/C26H23F2N7O2/c1-36-18-8-7-15(22(10-18)37-2)11-30-24-21(29)13-31-25(33-24)23-19-9-17(27)12-32-26(19)35(34-23)14-16-5-3-4-6-20(16)28/h3-10,12-13H,11,14,29H2,1-2H3,(H,30,31,33)
InChIKeyYNJKNOAJVDGDQJ-UHFFFAOYSA-N
XLogP4.43
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine (CID 66614166) is 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine is COc1ccc(CNc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)ncc2N)c(OC)c1.
What is the InChIKey of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine?
The InChIKey is YNJKNOAJVDGDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-36-18-8-7-15(22(10-18)37-2)11-30-24-21(29)13-31-25(33-24)23-19-9-17(27)12-32-26(19)35(34-23)14-16-5-3-4-6-20(16)28/h3-10,12-13H,11,14,29H2,1-2H3,(H,30,31,33).
What are the key properties of 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine?
4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine has a molecular weight of 503.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,4-dimethoxyphenyl)methyl]-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 66614166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).