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

C35H37FN8O2 — CID 137281296

IUPACcyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H37FN8O2/c1-44(2)8-9-46-27-12-22(10-25(36)14-27)30-19-38-20-32-28(30)15-31(41-32)33-29-13-24(17-39-34(29)43-42-33)23-11-26(18-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,35,40-41,45H,3-9H2,1-2H3,(H,39,42,43)
InChIKeySVWVLSXHMNCATR-UHFFFAOYSA-N
MW620.73 g/mol
LogP6.62
Rot. Bonds10

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

cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137281296) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137281296
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Namecyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H37FN8O2/c1-44(2)8-9-46-27-12-22(10-25(36)14-27)30-19-38-20-32-28(30)15-31(41-32)33-29-13-24(17-39-34(29)43-42-33)23-11-26(18-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,35,40-41,45H,3-9H2,1-2H3,(H,39,42,43)
InChIKeySVWVLSXHMNCATR-UHFFFAOYSA-N
XLogP6.62
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137281296) is cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is SVWVLSXHMNCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-44(2)8-9-46-27-12-22(10-25(36)14-27)30-19-38-20-32-28(30)15-31(41-32)33-29-13-24(17-39-34(29)43-42-33)23-11-26(18-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,35,40-41,45H,3-9H2,1-2H3,(H,39,42,43).
What are the key properties of cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 620.73 g/mol, XLogP of 6.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137281296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).