3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine

C29H28N8S — CID 121403202

IUPAC3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4cc(N)sc4c3)c3c(N)ccnc32)CC1
InChIInChI=1S/C29H28N8S/c1-35-10-12-36(13-11-35)28-21(14-18-4-2-3-5-23(18)33-28)17-37-29-26(22(30)8-9-32-29)27(34-37)20-7-6-19-16-25(31)38-24(19)15-20/h2-9,14-16H,10-13,17,31H2,1H3,(H2,30,32)
InChIKeyANRBNTMAAZLQLH-UHFFFAOYSA-N
MW520.67 g/mol
LogP4.83
Rot. Bonds4

About 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine

3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 121403202) has the molecular formula C29H28N8S and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
PubChem CID121403202
Molecular FormulaC29H28N8S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC Name3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
SMILESCN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4cc(N)sc4c3)c3c(N)ccnc32)CC1
InChIInChI=1S/C29H28N8S/c1-35-10-12-36(13-11-35)28-21(14-18-4-2-3-5-23(18)33-28)17-37-29-26(22(30)8-9-32-29)27(34-37)20-7-6-19-16-25(31)38-24(19)15-20/h2-9,14-16H,10-13,17,31H2,1H3,(H2,30,32)
InChIKeyANRBNTMAAZLQLH-UHFFFAOYSA-N
XLogP4.83
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine with MolForge

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Related Compounds

Sgx-523
CID 24779724
N-[6-(4-Amino-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44475986
3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
1-(1-{4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]benzyl}piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11365019
1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
N-(1-methylpiperidin-4-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-amine
CID 71537208
1-[6-[[6-(1-Methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]pyrrolidin-3-amine
CID 71538898
6-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-ylthio)quinoline
CID 86696267
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-piperidin-4-ylquinolin-3-amine
CID 89443347
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(3S)-pyrrolidin-3-yl]quinolin-3-amine
CID 89445572
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603102

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine (CID 121403202) is 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine is CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4cc(N)sc4c3)c3c(N)ccnc32)CC1.
What is the InChIKey of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is ANRBNTMAAZLQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8S/c1-35-10-12-36(13-11-35)28-21(14-18-4-2-3-5-23(18)33-28)17-37-29-26(22(30)8-9-32-29)27(34-37)20-7-6-19-16-25(31)38-24(19)15-20/h2-9,14-16H,10-13,17,31H2,1H3,(H2,30,32).
What are the key properties of 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine?
3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 520.67 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-benzothiophen-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 121403202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).