1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol

C32H35FN10O — CID 137286662

IUPAC1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H35FN10O/c1-4-5-6-27(44)38-24-13-20(16-34-18-24)21-14-26-29(41-42-30(26)37-17-21)32-39-28-25(7-8-36-31(28)40-32)19-11-22(33)15-23(12-19)35-9-10-43(2)3/h7-8,11-18,27,35,38,44H,4-6,9-10H2,1-3H3,(H,36,39,40)(H,37,41,42)
InChIKeyWNFMRGZEORYSPC-UHFFFAOYSA-N
MW594.70 g/mol
LogP5.66
Rot. Bonds12

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

1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137286662) has the molecular formula C32H35FN10O and a molecular weight of 594.70 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
PubChem CID137286662
Molecular FormulaC32H35FN10O
Molecular Weight594.70 g/mol
Exact Mass594.30
IUPAC Name1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H35FN10O/c1-4-5-6-27(44)38-24-13-20(16-34-18-24)21-14-26-29(41-42-30(26)37-17-21)32-39-28-25(7-8-36-31(28)40-32)19-11-22(33)15-23(12-19)35-9-10-43(2)3/h7-8,11-18,27,35,38,44H,4-6,9-10H2,1-3H3,(H,36,39,40)(H,37,41,42)
InChIKeyWNFMRGZEORYSPC-UHFFFAOYSA-N
XLogP5.66
TPSA143.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 55.66
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 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137286662) is 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The InChIKey is WNFMRGZEORYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN10O/c1-4-5-6-27(44)38-24-13-20(16-34-18-24)21-14-26-29(41-42-30(26)37-17-21)32-39-28-25(7-8-36-31(28)40-32)19-11-22(33)15-23(12-19)35-9-10-43(2)3/h7-8,11-18,27,35,38,44H,4-6,9-10H2,1-3H3,(H,36,39,40)(H,37,41,42).
What are the key properties of 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol?
1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 594.70 g/mol, XLogP of 5.66, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137286662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).