N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

C18H20BrN7O — CID 86627822

IUPACN-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3[nH]nc4ncc(Br)cc34)c(N)c2)CC1
InChIInChI=1S/C18H20BrN7O/c1-25-4-6-26(7-5-25)12-2-3-15(14(20)9-12)22-18(27)16-13-8-11(19)10-21-17(13)24-23-16/h2-3,8-10H,4-7,20H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyBLJOPXNAOGQNTI-UHFFFAOYSA-N
MW430.31 g/mol
LogP2.31
Rot. Bonds3

About N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (PubChem CID 86627822) has the molecular formula C18H20BrN7O and a molecular weight of 430.31 g/mol. Its IUPAC name is N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
PubChem CID86627822
Molecular FormulaC18H20BrN7O
Molecular Weight430.31 g/mol
Exact Mass429.09
IUPAC NameN-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3[nH]nc4ncc(Br)cc34)c(N)c2)CC1
InChIInChI=1S/C18H20BrN7O/c1-25-4-6-26(7-5-25)12-2-3-15(14(20)9-12)22-18(27)16-13-8-11(19)10-21-17(13)24-23-16/h2-3,8-10H,4-7,20H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyBLJOPXNAOGQNTI-UHFFFAOYSA-N
XLogP2.31
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53324912
4-bromo-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415000
1-benzyl-5-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-one
CID 162647353
5-bromo-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
CID 136026154
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1100861
N,5-dipyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 162653919
5-(4-bromophenyl)-N-(pyridin-3-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111199
US9669028, 94 1-(3-((6-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl)amino)phenyl)pyrrolidin-2-one
CID 66555769
3,4-dimethyl-N-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrazole-5-carboxamide
CID 90241214
4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275774
N-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)pyridine-2-carboxamide
CID 46911330
N-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-methylpyridine-2-carboxamide
CID 49798317

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (CID 86627822) is N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3[nH]nc4ncc(Br)cc34)c(N)c2)CC1.
What is the InChIKey of N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is BLJOPXNAOGQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN7O/c1-25-4-6-26(7-5-25)12-2-3-15(14(20)9-12)22-18(27)16-13-8-11(19)10-21-17(13)24-23-16/h2-3,8-10H,4-7,20H2,1H3,(H,22,27)(H,21,23,24).
What are the key properties of N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-methylpiperazin-1-yl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 86627822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).