7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H20N6O2 — CID 146559407

IUPAC7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1cc(-c2cn(C)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C23H20N6O2/c1-27(13-15-7-4-3-5-8-15)20-11-19(26-22-17(23(30)31)12-25-29(20)22)18-14-28(2)21-16(18)9-6-10-24-21/h3-12,14H,13H2,1-2H3,(H,30,31)
InChIKeyFXQJLDORPWATJZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.62
Rot. Bonds5

About 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146559407) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146559407
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(Cc1ccccc1)c1cc(-c2cn(C)c3ncccc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C23H20N6O2/c1-27(13-15-7-4-3-5-8-15)20-11-19(26-22-17(23(30)31)12-25-29(20)22)18-14-28(2)21-16(18)9-6-10-24-21/h3-12,14H,13H2,1-2H3,(H,30,31)
InChIKeyFXQJLDORPWATJZ-UHFFFAOYSA-N
XLogP3.62
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146559407) is 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(Cc1ccccc1)c1cc(-c2cn(C)c3ncccc23)nc2c(C(=O)O)cnn12.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is FXQJLDORPWATJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-27(13-15-7-4-3-5-8-15)20-11-19(26-22-17(23(30)31)12-25-29(20)22)18-14-28(2)21-16(18)9-6-10-24-21/h3-12,14H,13H2,1-2H3,(H,30,31).
What are the key properties of 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146559407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).