1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C35H31FN8O — CID 136938226

About 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136938226) has the molecular formula C35H31FN8O and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 136938226
• Molecular Formula: C35H31FN8O
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.26
• IUPAC Name: 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)nc23)c1
• InChI: InChI=1S/C35H31FN8O/c1-44(2)19-29(37)23-11-22(12-25(36)13-23)27-9-6-10-30-33(27)41-35(40-30)34-28-15-31(39-18-32(28)42-43-34)24-14-26(17-38-16-24)45-20-21-7-4-3-5-8-21/h3-18,29H,19-20,37H2,1-2H3,(H,40,41)(H,42,43)
• InChIKey: LWHJYUBCMOGLNB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 121.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 136938226) is 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OCc7ccccc7)c6)cc45)nc23)c1.

What is the InChIKey of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is LWHJYUBCMOGLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN8O/c1-44(2)19-29(37)23-11-22(12-25(36)13-23)27-9-6-10-30-33(27)41-35(40-30)34-28-15-31(39-18-32(28)42-43-34)24-14-26(17-38-16-24)45-20-21-7-4-3-5-8-21/h3-18,29H,19-20,37H2,1-2H3,(H,40,41)(H,42,43).

What are the key properties of 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 598.69 g/mol, XLogP of 6.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 136938226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).