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

C26H23FN6O — CID 12993046

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(C)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C26H23FN6O/c1-17-14-23(29-15-18-8-4-6-12-22(18)34-2)31-25(30-17)24-20-10-7-13-28-26(20)33(32-24)16-19-9-3-5-11-21(19)27/h3-14H,15-16H2,1-2H3,(H,29,30,31)
InChIKeyCRUAJNITCKZCAN-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.00
Rot. Bonds7

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

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine (PubChem CID 12993046) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
PubChem CID12993046
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(C)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1
InChIInChI=1S/C26H23FN6O/c1-17-14-23(29-15-18-8-4-6-12-22(18)34-2)31-25(30-17)24-20-10-7-13-28-26(20)33(32-24)16-19-9-3-5-11-21(19)27/h3-14H,15-16H2,1-2H3,(H,29,30,31)
InChIKeyCRUAJNITCKZCAN-UHFFFAOYSA-N
XLogP5.00
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine (CID 12993046) is 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 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine is COc1ccccc1CNc1cc(C)nc(-c2nn(Cc3ccccc3F)c3ncccc23)n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
The InChIKey is CRUAJNITCKZCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c1-17-14-23(29-15-18-8-4-6-12-22(18)34-2)31-25(30-17)24-20-10-7-13-28-26(20)33(32-24)16-19-9-3-5-11-21(19)27/h3-14H,15-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine?
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 454.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 12993046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).