N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C57H52F2N18 — CID 136631167

IUPACN-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCNc5cc(F)cc(-c6cccc7[nH]c(-c8[nH]nc9ncc(-c%10cncc(N(C)C)c%10)cc89)nc67)c5)c5ncc(-c6cncc(N)c6)cc45)nc23)c1
InChIInChI=1S/C57H52F2N18/c1-74(2)14-12-63-41-19-32(16-38(58)24-41)45-9-7-11-49-51(45)70-56(68-49)53-47-23-37(34-18-40(60)30-61-26-34)29-66-57(47)77(73-53)76(5)15-13-64-42-20-33(17-39(59)25-42)44-8-6-10-48-50(44)69-55(67-48)52-46-22-36(28-65-54(46)72-71-52)35-21-43(75(3)4)31-62-27-35/h6-11,16-31,63-64H,12-15,60H2,1-5H3,(H,67,69)(H,68,70)(H,65,71,72)
InChIKeyKKOAZKBRQHJYOP-UHFFFAOYSA-N
MW1027.16 g/mol
LogP9.83
Rot. Bonds16

About N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136631167) has the molecular formula C57H52F2N18 and a molecular weight of 1027.16 g/mol. Its IUPAC name is N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID136631167
Molecular FormulaC57H52F2N18
Molecular Weight1027.16 g/mol
Exact Mass1026.46
IUPAC NameN-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCNc5cc(F)cc(-c6cccc7[nH]c(-c8[nH]nc9ncc(-c%10cncc(N(C)C)c%10)cc89)nc67)c5)c5ncc(-c6cncc(N)c6)cc45)nc23)c1
InChIInChI=1S/C57H52F2N18/c1-74(2)14-12-63-41-19-32(16-38(58)24-41)45-9-7-11-49-51(45)70-56(68-49)53-47-23-37(34-18-40(60)30-61-26-34)29-66-57(47)77(73-53)76(5)15-13-64-42-20-33(17-39(59)25-42)44-8-6-10-48-50(44)69-55(67-48)52-46-22-36(28-65-54(46)72-71-52)35-21-43(75(3)4)31-62-27-35/h6-11,16-31,63-64H,12-15,60H2,1-5H3,(H,67,69)(H,68,70)(H,65,71,72)
InChIKeyKKOAZKBRQHJYOP-UHFFFAOYSA-N
XLogP9.83
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.16
LogP ≤ 59.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine 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 N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 136631167) is N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCNc5cc(F)cc(-c6cccc7[nH]c(-c8[nH]nc9ncc(-c%10cncc(N(C)C)c%10)cc89)nc67)c5)c5ncc(-c6cncc(N)c6)cc45)nc23)c1.
What is the InChIKey of N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KKOAZKBRQHJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52F2N18/c1-74(2)14-12-63-41-19-32(16-38(58)24-41)45-9-7-11-49-51(45)70-56(68-49)53-47-23-37(34-18-40(60)30-61-26-34)29-66-57(47)77(73-53)76(5)15-13-64-42-20-33(17-39(59)25-42)44-8-6-10-48-50(44)69-55(67-48)52-46-22-36(28-65-54(46)72-71-52)35-21-43(75(3)4)31-62-27-35/h6-11,16-31,63-64H,12-15,60H2,1-5H3,(H,67,69)(H,68,70)(H,65,71,72).
What are the key properties of N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 1027.16 g/mol, XLogP of 9.83, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-(5-amino-3-pyridinyl)-1-[2-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluoroanilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 136631167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).