N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine

C26H23N7 — CID 135497865

IUPACN-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H23N7/c1-15(2)28-12-17-7-5-9-22-23(17)31-26(30-22)24-20-10-18(13-29-25(20)33-32-24)21-14-27-11-16-6-3-4-8-19(16)21/h3-11,13-15,28H,12H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyNTRCIHPFGKPYRR-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.21
Rot. Bonds5

About N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine

N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine (PubChem CID 135497865) has the molecular formula C26H23N7 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine
PubChem CID135497865
Molecular FormulaC26H23N7
Molecular Weight433.52 g/mol
Exact Mass433.20
IUPAC NameN-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H23N7/c1-15(2)28-12-17-7-5-9-22-23(17)31-26(30-22)24-20-10-18(13-29-25(20)33-32-24)21-14-27-11-16-6-3-4-8-19(16)21/h3-11,13-15,28H,12H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyNTRCIHPFGKPYRR-UHFFFAOYSA-N
XLogP5.21
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine (CID 135497865) is N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine?
The InChIKey is NTRCIHPFGKPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7/c1-15(2)28-12-17-7-5-9-22-23(17)31-26(30-22)24-20-10-18(13-29-25(20)33-32-24)21-14-27-11-16-6-3-4-8-19(16)21/h3-11,13-15,28H,12H2,1-2H3,(H,30,31)(H,29,32,33).
What are the key properties of N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine?
N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine has a molecular weight of 433.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 135497865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).