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

C33H35F2N9O — CID 137214813

IUPAC1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C33H35F2N9O/c1-4-5-6-27(45)39-23-15-20(17-36-18-23)24-7-8-26-28(29(24)35)31(43-42-26)33-40-30-25(9-10-38-32(30)41-33)19-13-21(34)16-22(14-19)37-11-12-44(2)3/h7-10,13-18,27,37,39,45H,4-6,11-12H2,1-3H3,(H,42,43)(H,38,40,41)
InChIKeyMYZSDCPCYHZICK-UHFFFAOYSA-N
MW611.70 g/mol
LogP6.40
Rot. Bonds12

About 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137214813) has the molecular formula C33H35F2N9O and a molecular weight of 611.70 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
PubChem CID137214813
Molecular FormulaC33H35F2N9O
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C33H35F2N9O/c1-4-5-6-27(45)39-23-15-20(17-36-18-23)24-7-8-26-28(29(24)35)31(43-42-26)33-40-30-25(9-10-38-32(30)41-33)19-13-21(34)16-22(14-19)37-11-12-44(2)3/h7-10,13-18,27,37,39,45H,4-6,11-12H2,1-3H3,(H,42,43)(H,38,40,41)
InChIKeyMYZSDCPCYHZICK-UHFFFAOYSA-N
XLogP6.40
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.40
H-Bond Donors ≤ 55
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 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137214813) is 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6cc(F)cc(NCCN(C)C)c6)c5[nH]4)c3c2F)c1.
What is the InChIKey of 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The InChIKey is MYZSDCPCYHZICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O/c1-4-5-6-27(45)39-23-15-20(17-36-18-23)24-7-8-26-28(29(24)35)31(43-42-26)33-40-30-25(9-10-38-32(30)41-33)19-13-21(34)16-22(14-19)37-11-12-44(2)3/h7-10,13-18,27,37,39,45H,4-6,11-12H2,1-3H3,(H,42,43)(H,38,40,41).
What are the key properties of 1-[[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluoro-1H-indazol-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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 611.70 g/mol, XLogP of 6.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).