1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C34H36FN9O2 — CID 137215998

IUPAC1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H36FN9O2/c1-20(2)11-29(45)39-25-13-22(17-36-19-25)23-15-28-31(42-43-32(28)38-18-23)34-40-30-27(5-6-37-33(30)41-34)21-12-24(35)16-26(14-21)46-10-9-44-7-3-4-8-44/h5-6,12-20,29,39,45H,3-4,7-11H2,1-2H3,(H,37,40,41)(H,38,42,43)
InChIKeyMIQOZQVOQABCTI-UHFFFAOYSA-N
MW621.72 g/mol
LogP6.02
Rot. Bonds11

About 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137215998) has the molecular formula C34H36FN9O2 and a molecular weight of 621.72 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
PubChem CID137215998
Molecular FormulaC34H36FN9O2
Molecular Weight621.72 g/mol
Exact Mass621.30
IUPAC Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C34H36FN9O2/c1-20(2)11-29(45)39-25-13-22(17-36-19-25)23-15-28-31(42-43-32(28)38-18-23)34-40-30-27(5-6-37-33(30)41-34)21-12-24(35)16-26(14-21)46-10-9-44-7-3-4-8-44/h5-6,12-20,29,39,45H,3-4,7-11H2,1-2H3,(H,37,40,41)(H,38,42,43)
InChIKeyMIQOZQVOQABCTI-UHFFFAOYSA-N
XLogP6.02
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
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'}

Analyze 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137215998) is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The InChIKey is MIQOZQVOQABCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O2/c1-20(2)11-29(45)39-25-13-22(17-36-19-25)23-15-28-31(42-43-32(28)38-18-23)34-40-30-27(5-6-37-33(30)41-34)21-12-24(35)16-26(14-21)46-10-9-44-7-3-4-8-44/h5-6,12-20,29,39,45H,3-4,7-11H2,1-2H3,(H,37,40,41)(H,38,42,43).
What are the key properties of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 621.72 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137215998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).