5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid

C21H19ClN6O2 — CID 58173443

IUPAC5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESNc1cc(C2CCC(C(=O)O)NC2)nc2c(-c3ccnc4cc(Cl)ccc34)cnn12
InChIInChI=1S/C21H19ClN6O2/c22-12-2-3-14-13(5-6-24-18(14)7-12)15-10-26-28-19(23)8-17(27-20(15)28)11-1-4-16(21(29)30)25-9-11/h2-3,5-8,10-11,16,25H,1,4,9,23H2,(H,29,30)
InChIKeySOHBEGJFFBDTTR-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.10
Rot. Bonds3

About 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid

5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (PubChem CID 58173443) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
PubChem CID58173443
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
SMILESNc1cc(C2CCC(C(=O)O)NC2)nc2c(-c3ccnc4cc(Cl)ccc34)cnn12
InChIInChI=1S/C21H19ClN6O2/c22-12-2-3-14-13(5-6-24-18(14)7-12)15-10-26-28-19(23)8-17(27-20(15)28)11-1-4-16(21(29)30)25-9-11/h2-3,5-8,10-11,16,25H,1,4,9,23H2,(H,29,30)
InChIKeySOHBEGJFFBDTTR-UHFFFAOYSA-N
XLogP3.10
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The IUPAC name of 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid (CID 58173443) is 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid is Nc1cc(C2CCC(C(=O)O)NC2)nc2c(-c3ccnc4cc(Cl)ccc34)cnn12.
What is the InChIKey of 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
The InChIKey is SOHBEGJFFBDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-12-2-3-14-13(5-6-24-18(14)7-12)15-10-26-28-19(23)8-17(27-20(15)28)11-1-4-16(21(29)30)25-9-11/h2-3,5-8,10-11,16,25H,1,4,9,23H2,(H,29,30).
What are the key properties of 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid?
5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid has a molecular weight of 422.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-amino-3-(7-chloroquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 58173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).