2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

C22H23BrN4S — CID 25217019

IUPAC2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCC(C)n1ncc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc21
InChIInChI=1S/C22H23BrN4S/c1-15(2)27-22-19(13-25-27)11-18(21(26-22)17-8-10-28-14-17)12-24-9-7-16-3-5-20(23)6-4-16/h3-6,8,10-11,13-15,24H,7,9,12H2,1-2H3
InChIKeyQHPKVXNDFWQUNS-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.84
Rot. Bonds7

About 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine

2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (PubChem CID 25217019) has the molecular formula C22H23BrN4S and a molecular weight of 455.43 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
PubChem CID25217019
Molecular FormulaC22H23BrN4S
Molecular Weight455.43 g/mol
Exact Mass454.08
IUPAC Name2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine
SMILESCC(C)n1ncc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc21
InChIInChI=1S/C22H23BrN4S/c1-15(2)27-22-19(13-25-27)11-18(21(26-22)17-8-10-28-14-17)12-24-9-7-16-3-5-20(23)6-4-16/h3-6,8,10-11,13-15,24H,7,9,12H2,1-2H3
InChIKeyQHPKVXNDFWQUNS-UHFFFAOYSA-N
XLogP5.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine (CID 25217019) is 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is CC(C)n1ncc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc21.
What is the InChIKey of 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
The InChIKey is QHPKVXNDFWQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4S/c1-15(2)27-22-19(13-25-27)11-18(21(26-22)17-8-10-28-14-17)12-24-9-7-16-3-5-20(23)6-4-16/h3-6,8,10-11,13-15,24H,7,9,12H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine?
2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine has a molecular weight of 455.43 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(1-propan-2-yl-6-thiophen-3-ylpyrazolo[3,4-b]pyridin-5-yl)methyl]ethanamine is sourced from PubChem (CID 25217019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).