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

C18H17ClN6O2 — CID 137450765

IUPAC5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C18H17ClN6O2/c1-9(2)24-8-13(11-4-10(19)6-21-16(11)24)14-5-15(20-3)25-17(23-14)12(7-22-25)18(26)27/h4-9,20H,1-3H3,(H,26,27)
InChIKeyPTPJHTLQSSAROB-UHFFFAOYSA-N
MW384.83 g/mol
LogP3.72
Rot. Bonds4

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

5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137450765) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137450765
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)O)cnn12
InChIInChI=1S/C18H17ClN6O2/c1-9(2)24-8-13(11-4-10(19)6-21-16(11)24)14-5-15(20-3)25-17(23-14)12(7-22-25)18(26)27/h4-9,20H,1-3H3,(H,26,27)
InChIKeyPTPJHTLQSSAROB-UHFFFAOYSA-N
XLogP3.72
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137450765) is 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)O)cnn12.
What is the InChIKey of 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is PTPJHTLQSSAROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-9(2)24-8-13(11-4-10(19)6-21-16(11)24)14-5-15(20-3)25-17(23-14)12(7-22-25)18(26)27/h4-9,20H,1-3H3,(H,26,27).
What are the key properties of 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 384.83 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137450765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).