3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C22H27N5O — CID 162671500

IUPAC3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2c(C)[nH]nc2n1
InChIInChI=1S/C22H27N5O/c1-15-8-3-4-9-17(15)19-14-18(20-16(2)25-26-21(20)24-19)22(28)23-10-7-13-27-11-5-6-12-27/h3-4,8-9,14H,5-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYZOFZXIJBKBMIT-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.46
Rot. Bonds6

About 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 162671500) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID162671500
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2c(C)[nH]nc2n1
InChIInChI=1S/C22H27N5O/c1-15-8-3-4-9-17(15)19-14-18(20-16(2)25-26-21(20)24-19)22(28)23-10-7-13-27-11-5-6-12-27/h3-4,8-9,14H,5-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYZOFZXIJBKBMIT-UHFFFAOYSA-N
XLogP3.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 162671500) is 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2c(C)[nH]nc2n1.
What is the InChIKey of 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is YZOFZXIJBKBMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-8-3-4-9-17(15)19-14-18(20-16(2)25-26-21(20)24-19)22(28)23-10-7-13-27-11-5-6-12-27/h3-4,8-9,14H,5-7,10-13H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 162671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).