3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane

C25H22Br2N8 — CID 157274840

IUPAC3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane
SMILESBrc1cccc(-c2[nH]nc3ncccc23)n1.CC.Cn1nc(-c2cccc(Br)n2)c2cccnc21
InChIInChI=1S/C12H9BrN4.C11H7BrN4.C2H6/c1-17-12-8(4-3-7-14-12)11(16-17)9-5-2-6-10(13)15-9;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-2/h2-7H,1H3;1-6H,(H,13,15,16);1-2H3
InChIKeyAYYYLJNTUIFRKY-UHFFFAOYSA-N
MW594.32 g/mol
LogP6.60
Rot. Bonds2

About 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane

3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane (PubChem CID 157274840) has the molecular formula C25H22Br2N8 and a molecular weight of 594.32 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane
PubChem CID157274840
Molecular FormulaC25H22Br2N8
Molecular Weight594.32 g/mol
Exact Mass592.03
IUPAC Name3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane
SMILESBrc1cccc(-c2[nH]nc3ncccc23)n1.CC.Cn1nc(-c2cccc(Br)n2)c2cccnc21
InChIInChI=1S/C12H9BrN4.C11H7BrN4.C2H6/c1-17-12-8(4-3-7-14-12)11(16-17)9-5-2-6-10(13)15-9;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-2/h2-7H,1H3;1-6H,(H,13,15,16);1-2H3
InChIKeyAYYYLJNTUIFRKY-UHFFFAOYSA-N
XLogP6.60
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.32
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
4-Ethyl-6-[5-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]pyrimidin-2-Amine
CID 25165773
(5Z)-5-(3-Bromocyclohexa-2,5-dien-1-ylidene)-N-(pyridin-4-ylmethyl)-1,5-dihydro[1,2,4]triazolo[1,5-A]pyrimidin-7-amine
CID 5327131
7-[2-bromo-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49836541
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
(3S)-1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253383
5-(1-ethylpyrazol-4-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253671
5-(1-methyl-1H-pyrazol-4-yl)-3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253734
(S)-1-(6-(5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253771

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane (CID 157274840) is 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane is Brc1cccc(-c2[nH]nc3ncccc23)n1.CC.Cn1nc(-c2cccc(Br)n2)c2cccnc21.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane?
The InChIKey is AYYYLJNTUIFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4.C11H7BrN4.C2H6/c1-17-12-8(4-3-7-14-12)11(16-17)9-5-2-6-10(13)15-9;12-9-5-1-4-8(14-9)10-7-3-2-6-13-11(7)16-15-10;1-2/h2-7H,1H3;1-6H,(H,13,15,16);1-2H3.
What are the key properties of 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane?
3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane has a molecular weight of 594.32 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-1-methylpyrazolo[5,4-b]pyridine;3-(6-bromo-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine;ethane is sourced from PubChem (CID 157274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).