cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C34H36FN9O2 — CID 137215996

IUPACcyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H36FN9O2/c1-44(2)10-11-46-26-14-21(12-24(35)16-26)27-8-9-37-32-29(27)40-33(41-32)30-28-15-23(18-38-31(28)43-42-30)22-13-25(19-36-17-22)39-34(45)20-6-4-3-5-7-20/h8-9,12-20,34,39,45H,3-7,10-11H2,1-2H3,(H,37,40,41)(H,38,42,43)
InChIKeyAXRFKEPWWNRAFE-UHFFFAOYSA-N
MW621.72 g/mol
LogP6.02
Rot. Bonds10

About cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137215996) has the molecular formula C34H36FN9O2 and a molecular weight of 621.72 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137215996
Molecular FormulaC34H36FN9O2
Molecular Weight621.72 g/mol
Exact Mass621.30
IUPAC Namecyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H36FN9O2/c1-44(2)10-11-46-26-14-21(12-24(35)16-26)27-8-9-37-32-29(27)40-33(41-32)30-28-15-23(18-38-31(28)43-42-30)22-13-25(19-36-17-22)39-34(45)20-6-4-3-5-7-20/h8-9,12-20,34,39,45H,3-7,10-11H2,1-2H3,(H,37,40,41)(H,38,42,43)
InChIKeyAXRFKEPWWNRAFE-UHFFFAOYSA-N
XLogP6.02
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137215996) is cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is AXRFKEPWWNRAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O2/c1-44(2)10-11-46-26-14-21(12-24(35)16-26)27-8-9-37-32-29(27)40-33(41-32)30-28-15-23(18-38-31(28)43-42-30)22-13-25(19-36-17-22)39-34(45)20-6-4-3-5-7-20/h8-9,12-20,34,39,45H,3-7,10-11H2,1-2H3,(H,37,40,41)(H,38,42,43).
What are the key properties of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 621.72 g/mol, XLogP of 6.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137215996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).