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

C34H36F2N10O — CID 137245499

IUPACcyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)[nH]c23)c1
InChIInChI=1S/C34H36F2N10O/c1-46(2)11-10-38-23-13-20(12-22(35)15-23)25-8-9-39-32-30(25)42-33(43-32)31-27-26(44-45-31)18-40-29(28(27)36)21-14-24(17-37-16-21)41-34(47)19-6-4-3-5-7-19/h8-9,12-19,34,38,41,47H,3-7,10-11H2,1-2H3,(H,44,45)(H,39,42,43)
InChIKeyAMZDDZNTTQRJIH-UHFFFAOYSA-N
MW638.73 g/mol
LogP6.19
Rot. Bonds10

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

cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137245499) has the molecular formula C34H36F2N10O and a molecular weight of 638.73 g/mol. Its IUPAC name is cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Namecyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
PubChem CID137245499
Molecular FormulaC34H36F2N10O
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Namecyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)[nH]c23)c1
InChIInChI=1S/C34H36F2N10O/c1-46(2)11-10-38-23-13-20(12-22(35)15-23)25-8-9-39-32-30(25)42-33(43-32)31-27-26(44-45-31)18-40-29(28(27)36)21-14-24(17-37-16-21)41-34(47)19-6-4-3-5-7-19/h8-9,12-19,34,38,41,47H,3-7,10-11H2,1-2H3,(H,44,45)(H,39,42,43)
InChIKeyAMZDDZNTTQRJIH-UHFFFAOYSA-N
XLogP6.19
TPSA143.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 56.19
H-Bond Donors ≤ 55
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)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The IUPAC name of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137245499) is cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol.
What is the SMILES notation for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The canonical SMILES for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is CN(C)CCNc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(O)C7CCCCC7)c6)c(F)c45)[nH]c23)c1.
What is the InChIKey of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
The InChIKey is AMZDDZNTTQRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N10O/c1-46(2)11-10-38-23-13-20(12-22(35)15-23)25-8-9-39-32-30(25)42-33(43-32)31-27-26(44-45-31)18-40-29(28(27)36)21-14-24(17-37-16-21)41-34(47)19-6-4-3-5-7-19/h8-9,12-19,34,38,41,47H,3-7,10-11H2,1-2H3,(H,44,45)(H,39,42,43).
What are the key properties of cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol?
cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 638.73 g/mol, XLogP of 6.19, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137245499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).