5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine

C26H22F2N6O — CID 12993064

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C)c1F
InChIInChI=1S/C26H22F2N6O/c1-16-22(28)24(30-14-17-8-4-6-12-21(17)35-2)32-25(31-16)23-19-10-7-13-29-26(19)34(33-23)15-18-9-3-5-11-20(18)27/h3-13H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyQAAIIIMOVOGEAF-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.14
Rot. Bonds7

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine (PubChem CID 12993064) has the molecular formula C26H22F2N6O and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
PubChem CID12993064
Molecular FormulaC26H22F2N6O
Molecular Weight472.50 g/mol
Exact Mass472.18
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C)c1F
InChIInChI=1S/C26H22F2N6O/c1-16-22(28)24(30-14-17-8-4-6-12-21(17)35-2)32-25(31-16)23-19-10-7-13-29-26(19)34(33-23)15-18-9-3-5-11-20(18)27/h3-13H,14-15H2,1-2H3,(H,30,31,32)
InChIKeyQAAIIIMOVOGEAF-UHFFFAOYSA-N
XLogP5.14
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine (CID 12993064) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine is COc1ccccc1CNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(C)c1F.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The InChIKey is QAAIIIMOVOGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O/c1-16-22(28)24(30-14-17-8-4-6-12-21(17)35-2)32-25(31-16)23-19-10-7-13-29-26(19)34(33-23)15-18-9-3-5-11-20(18)27/h3-13H,14-15H2,1-2H3,(H,30,31,32).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine has a molecular weight of 472.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 12993064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).