phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C29H21N7OS — CID 137246389

IUPACphenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C29H21N7OS/c37-29(17-5-2-1-3-6-17)32-21-11-19(13-30-15-21)20-12-23-26(35-36-27(23)31-14-20)28-33-24-8-4-7-22(25(24)34-28)18-9-10-38-16-18/h1-16,29,32,37H,(H,33,34)(H,31,35,36)
InChIKeyNAJIYPLUDWDMQZ-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.39
Rot. Bonds6

About phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137246389) has the molecular formula C29H21N7OS and a molecular weight of 515.60 g/mol. Its IUPAC name is phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namephenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137246389
Molecular FormulaC29H21N7OS
Molecular Weight515.60 g/mol
Exact Mass515.15
IUPAC Namephenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESOC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C29H21N7OS/c37-29(17-5-2-1-3-6-17)32-21-11-19(13-30-15-21)20-12-23-26(35-36-27(23)31-14-20)28-33-24-8-4-7-22(25(24)34-28)18-9-10-38-16-18/h1-16,29,32,37H,(H,33,34)(H,31,35,36)
InChIKeyNAJIYPLUDWDMQZ-UHFFFAOYSA-N
XLogP6.39
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 135497791
CID 135497791
CID 135497794
CID 135497794
CID 135497800
CID 135497800
CID 135497814
CID 135497814
CID 135497853
CID 135497853
CID 135497878
CID 135497878
CID 135497879
CID 135497879
CID 135497881
CID 135497881
CID 136118035
CID 136118035
CID 135497884
CID 135497884
CID 136214368
CID 136214368
CID 136214370
CID 136214370

Frequently Asked Questions

What is the IUPAC name of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137246389) is phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is NAJIYPLUDWDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7OS/c37-29(17-5-2-1-3-6-17)32-21-11-19(13-30-15-21)20-12-23-26(35-36-27(23)31-14-20)28-33-24-8-4-7-22(25(24)34-28)18-9-10-38-16-18/h1-16,29,32,37H,(H,33,34)(H,31,35,36).
What are the key properties of phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 515.60 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137246389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).