2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide

C22H27N5O2 — CID 110242113

IUPAC2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide
SMILESCOc1ccc(C)cc1CC(=O)NCCn1nc(C2CCNC2)c2cccnc21
InChIInChI=1S/C22H27N5O2/c1-15-5-6-19(29-2)17(12-15)13-20(28)24-10-11-27-22-18(4-3-8-25-22)21(26-27)16-7-9-23-14-16/h3-6,8,12,16,23H,7,9-11,13-14H2,1-2H3,(H,24,28)
InChIKeyZKGBJCCIDWXWDH-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.18
Rot. Bonds7

About 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide

2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide (PubChem CID 110242113) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide
PubChem CID110242113
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide
SMILESCOc1ccc(C)cc1CC(=O)NCCn1nc(C2CCNC2)c2cccnc21
InChIInChI=1S/C22H27N5O2/c1-15-5-6-19(29-2)17(12-15)13-20(28)24-10-11-27-22-18(4-3-8-25-22)21(26-27)16-7-9-23-14-16/h3-6,8,12,16,23H,7,9-11,13-14H2,1-2H3,(H,24,28)
InChIKeyZKGBJCCIDWXWDH-UHFFFAOYSA-N
XLogP2.18
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide (CID 110242113) is 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide is COc1ccc(C)cc1CC(=O)NCCn1nc(C2CCNC2)c2cccnc21.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide?
The InChIKey is ZKGBJCCIDWXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-5-6-19(29-2)17(12-15)13-20(28)24-10-11-27-22-18(4-3-8-25-22)21(26-27)16-7-9-23-14-16/h3-6,8,12,16,23H,7,9-11,13-14H2,1-2H3,(H,24,28).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide?
2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide is sourced from PubChem (CID 110242113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).