3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine

C39H50BrN11 — CID 161299753

IUPAC3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine
SMILESBrc1cccc(-c2[nH]nc3ncccc23)n1.CC(C)C[C@@H]1CCCNC1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H24N6.C11H7BrN4.C9H19N/c1-13(2)11-14-12-25(10-9-20-14)17-7-3-6-16(22-17)18-15-5-4-8-21-19(15)24-23-18;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-8(2)6-9-4-3-5-10-7-9/h3-8,13-14,20H,9-12H2,1-2H3,(H,21,23,24);1-6H,(H,13,15,16);8-10H,3-7H2,1-2H3/t14-;;9-/m0.0/s1
InChIKeyVHLICWGWSCNHLY-CVKUFUMLSA-N
MW752.81 g/mol
LogP7.66
Rot. Bonds7

About 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine

3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine (PubChem CID 161299753) has the molecular formula C39H50BrN11 and a molecular weight of 752.81 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine
PubChem CID161299753
Molecular FormulaC39H50BrN11
Molecular Weight752.81 g/mol
Exact Mass751.34
IUPAC Name3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine
SMILESBrc1cccc(-c2[nH]nc3ncccc23)n1.CC(C)C[C@@H]1CCCNC1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1
InChIInChI=1S/C19H24N6.C11H7BrN4.C9H19N/c1-13(2)11-14-12-25(10-9-20-14)17-7-3-6-16(22-17)18-15-5-4-8-21-19(15)24-23-18;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-8(2)6-9-4-3-5-10-7-9/h3-8,13-14,20H,9-12H2,1-2H3,(H,21,23,24);1-6H,(H,13,15,16);8-10H,3-7H2,1-2H3/t14-;;9-/m0.0/s1
InChIKeyVHLICWGWSCNHLY-CVKUFUMLSA-N
XLogP7.66
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.81
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine (CID 161299753) is 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine is Brc1cccc(-c2[nH]nc3ncccc23)n1.CC(C)C[C@@H]1CCCNC1.CC(C)C[C@H]1CN(c2cccc(-c3[nH]nc4ncccc34)n2)CCN1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine?
The InChIKey is VHLICWGWSCNHLY-CVKUFUMLSA-N. The full InChI is InChI=1S/C19H24N6.C11H7BrN4.C9H19N/c1-13(2)11-14-12-25(10-9-20-14)17-7-3-6-16(22-17)18-15-5-4-8-21-19(15)24-23-18;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-8(2)6-9-4-3-5-10-7-9/h3-8,13-14,20H,9-12H2,1-2H3,(H,21,23,24);1-6H,(H,13,15,16);8-10H,3-7H2,1-2H3/t14-;;9-/m0.0/s1.
What are the key properties of 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine?
3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine has a molecular weight of 752.81 g/mol, XLogP of 7.66, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;(3S)-3-(2-methylpropyl)piperidine is sourced from PubChem (CID 161299753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).