2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

C21H20ClN7O — CID 155513040

IUPAC2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILESO=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1[nH]nc2ncccc12
InChIInChI=1S/C21H20ClN7O/c22-14-3-4-15-17(12-14)23-7-5-18(15)29-10-8-28(9-11-29)13-19(30)25-21-16-2-1-6-24-20(16)26-27-21/h1-7,12H,8-11,13H2,(H2,24,25,26,27,30)
InChIKeyLTQAWGKHJBZJMG-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.92
Rot. Bonds4

About 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide (PubChem CID 155513040) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
PubChem CID155513040
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
SMILESO=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1[nH]nc2ncccc12
InChIInChI=1S/C21H20ClN7O/c22-14-3-4-15-17(12-14)23-7-5-18(15)29-10-8-28(9-11-29)13-19(30)25-21-16-2-1-6-24-20(16)26-27-21/h1-7,12H,8-11,13H2,(H2,24,25,26,27,30)
InChIKeyLTQAWGKHJBZJMG-UHFFFAOYSA-N
XLogP2.92
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide?
The IUPAC name of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide (CID 155513040) is 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide.
What is the SMILES notation for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide?
The canonical SMILES for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide is O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1[nH]nc2ncccc12.
What is the InChIKey of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide?
The InChIKey is LTQAWGKHJBZJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c22-14-3-4-15-17(12-14)23-7-5-18(15)29-10-8-28(9-11-29)13-19(30)25-21-16-2-1-6-24-20(16)26-27-21/h1-7,12H,8-11,13H2,(H2,24,25,26,27,30).
What are the key properties of 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide?
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide has a molecular weight of 421.89 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 155513040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).