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

C25H23ClN6O2 — CID 137450766

IUPAC7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21
InChIInChI=1S/C25H23ClN6O2/c1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34/h4-12,14-15H,13H2,1-3H3,(H,33,34)
InChIKeyMKHLCODAJYGCAE-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.31
Rot. Bonds6

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

7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137450766) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137450766
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21
InChIInChI=1S/C25H23ClN6O2/c1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34/h4-12,14-15H,13H2,1-3H3,(H,33,34)
InChIKeyMKHLCODAJYGCAE-UHFFFAOYSA-N
XLogP5.31
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.31
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-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137450766) is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[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-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is MKHLCODAJYGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34/h4-12,14-15H,13H2,1-3H3,(H,33,34).
What are the key properties of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 474.95 g/mol, XLogP of 5.31, 6 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-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137450766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).