3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C20H21BrN8 — CID 71253670

IUPAC3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2nc(-c3n[nH]c4cnc(-c5cnn(C)c5)cc34)ccc2Br)CC1
InChIInChI=1S/C20H21BrN8/c1-27-5-7-29(8-6-27)20-15(21)3-4-16(24-20)19-14-9-17(13-10-23-28(2)12-13)22-11-18(14)25-26-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)
InChIKeyDSZFEVQABXJNBQ-UHFFFAOYSA-N
MW453.35 g/mol
LogP2.93
Rot. Bonds3

About 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 71253670) has the molecular formula C20H21BrN8 and a molecular weight of 453.35 g/mol. Its IUPAC name is 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID71253670
Molecular FormulaC20H21BrN8
Molecular Weight453.35 g/mol
Exact Mass452.11
IUPAC Name3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCN1CCN(c2nc(-c3n[nH]c4cnc(-c5cnn(C)c5)cc34)ccc2Br)CC1
InChIInChI=1S/C20H21BrN8/c1-27-5-7-29(8-6-27)20-15(21)3-4-16(24-20)19-14-9-17(13-10-23-28(2)12-13)22-11-18(14)25-26-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)
InChIKeyDSZFEVQABXJNBQ-UHFFFAOYSA-N
XLogP2.93
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253794
(3S)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253792
3-(5-bromo-6-piperidin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 123803417
3-(5-bromo-6-piperidin-1-yl-2-pyridinyl)-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
CID 123586407
1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253384
2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
CID 136944307
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 71254143
1-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
CID 71253412
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71254121
4-(4-methylpiperazin-1-yl)-2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 137019243
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 137313037
2-[5-(1-cyclopropylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;3-[7-(4,4-difluoropiperidin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine;ethane
CID 145037718

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 71253670) is 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is CN1CCN(c2nc(-c3n[nH]c4cnc(-c5cnn(C)c5)cc34)ccc2Br)CC1.
What is the InChIKey of 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is DSZFEVQABXJNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN8/c1-27-5-7-29(8-6-27)20-15(21)3-4-16(24-20)19-14-9-17(13-10-23-28(2)12-13)22-11-18(14)25-26-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26).
What are the key properties of 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 453.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 71253670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).