2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

C22H28N6O — CID 92607118

IUPAC2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCN(C)c1ccc(CC(=O)NCCn2nc([C@H]3CCNC3)c3cccnc32)cc1
InChIInChI=1S/C22H28N6O/c1-27(2)18-7-5-16(6-8-18)14-20(29)24-12-13-28-22-19(4-3-10-25-22)21(26-28)17-9-11-23-15-17/h3-8,10,17,23H,9,11-15H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyGVURVXJNMXDCRI-KRWDZBQOSA-N
MW392.51 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (PubChem CID 92607118) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
PubChem CID92607118
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCN(C)c1ccc(CC(=O)NCCn2nc([C@H]3CCNC3)c3cccnc32)cc1
InChIInChI=1S/C22H28N6O/c1-27(2)18-7-5-16(6-8-18)14-20(29)24-12-13-28-22-19(4-3-10-25-22)21(26-28)17-9-11-23-15-17/h3-8,10,17,23H,9,11-15H2,1-2H3,(H,24,29)/t17-/m0/s1
InChIKeyGVURVXJNMXDCRI-KRWDZBQOSA-N
XLogP1.93
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92601567
3-(4-methoxyphenyl)-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]propanamide
CID 92595651
2-(2-methoxy-5-methylphenyl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide
CID 110242113
2-(2-ethylpiperidin-1-yl)-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyridin-1-yl)ethyl]acetamide
CID 110242101
3,3-dimethyl-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]butanamide
CID 92552232
N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]benzamide
CID 110242274
2,6-dimethoxy-N-[2-[3-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]benzamide
CID 92600515
2-cyclohexyl-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyrazin-1-yl]ethyl]acetamide
CID 92577975
2-methoxy-N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]benzamide
CID 110242284
N-[2-[3-[(3S)-1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]cyclopropanecarboxamide
CID 124970782
N-[2-[3-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550522
N-[2-(3-pyrrolidin-3-ylpyrazolo[3,4-b]pyrazin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 110246025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (CID 92607118) is 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is CN(C)c1ccc(CC(=O)NCCn2nc([C@H]3CCNC3)c3cccnc32)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The InChIKey is GVURVXJNMXDCRI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O/c1-27(2)18-7-5-16(6-8-18)14-20(29)24-12-13-28-22-19(4-3-10-25-22)21(26-28)17-9-11-23-15-17/h3-8,10,17,23H,9,11-15H2,1-2H3,(H,24,29)/t17-/m0/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide has a molecular weight of 392.51 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[2-[3-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is sourced from PubChem (CID 92607118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).