2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

C29H26FN7O — CID 136943203

IUPAC2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C29H26FN7O/c1-17-7-8-31-15-23(17)25-14-22-26(16-32-25)35-36-28(22)29-33-24-6-4-5-21(27(24)34-29)18-11-19(30)13-20(12-18)38-10-9-37(2)3/h4-8,11-16H,9-10H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyLIHJJPUNJQZWKY-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.62
Rot. Bonds7

About 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 136943203) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID136943203
Molecular FormulaC29H26FN7O
Molecular Weight507.57 g/mol
Exact Mass507.22
IUPAC Name2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C29H26FN7O/c1-17-7-8-31-15-23(17)25-14-22-26(16-32-25)35-36-28(22)29-33-24-6-4-5-21(27(24)34-29)18-11-19(30)13-20(12-18)38-10-9-37(2)3/h4-8,11-16H,9-10H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyLIHJJPUNJQZWKY-UHFFFAOYSA-N
XLogP5.62
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 136943203) is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1ccncc1-c1cc2c(-c3nc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is LIHJJPUNJQZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-17-7-8-31-15-23(17)25-14-22-26(16-32-25)35-36-28(22)29-33-24-6-4-5-21(27(24)34-29)18-11-19(30)13-20(12-18)38-10-9-37(2)3/h4-8,11-16H,9-10H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 507.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136943203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).