[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol

C23H16N6O — CID 135497853

IUPAC[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol
SMILESOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C23H16N6O/c30-12-14-5-3-7-19-20(14)27-23(26-19)21-17-8-15(10-25-22(17)29-28-21)18-11-24-9-13-4-1-2-6-16(13)18/h1-11,30H,12H2,(H,26,27)(H,25,28,29)
InChIKeyHPGCVHHKMXXSAL-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.21
Rot. Bonds3

About [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol

[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol (PubChem CID 135497853) has the molecular formula C23H16N6O and a molecular weight of 392.42 g/mol. Its IUPAC name is [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol
PubChem CID135497853
Molecular FormulaC23H16N6O
Molecular Weight392.42 g/mol
Exact Mass392.14
IUPAC Name[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol
SMILESOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C23H16N6O/c30-12-14-5-3-7-19-20(14)27-23(26-19)21-17-8-15(10-25-22(17)29-28-21)18-11-24-9-13-4-1-2-6-16(13)18/h1-11,30H,12H2,(H,26,27)(H,25,28,29)
InChIKeyHPGCVHHKMXXSAL-UHFFFAOYSA-N
XLogP4.21
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
Indazole-benzimidazole, 5
CID 135928473
[4-[(1-Benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanol
CID 21945809
(4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-yl}-methanol
CID 22390542
1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperidin-4-ol
CID 59473526
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanol
CID 71451823
4-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497787
(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N-methylmethanamine
CID 135497791
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
CID 135497794
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)propan-1-amine
CID 135497814
4-(3-(1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497851

Frequently Asked Questions

What is the IUPAC name of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol?
The IUPAC name of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol (CID 135497853) is [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol.
What is the SMILES notation for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol?
The canonical SMILES for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol is OCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol?
The InChIKey is HPGCVHHKMXXSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O/c30-12-14-5-3-7-19-20(14)27-23(26-19)21-17-8-15(10-25-22(17)29-28-21)18-11-24-9-13-4-1-2-6-16(13)18/h1-11,30H,12H2,(H,26,27)(H,25,28,29).
What are the key properties of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol?
[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol has a molecular weight of 392.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methanol is sourced from PubChem (CID 135497853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).