N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C125H120F6N34O3S — CID 161429449

About N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 161429449) has the molecular formula C125H120F6N34O3S and a molecular weight of 2292.62 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 161429449
• Molecular Formula: C125H120F6N34O3S
• Molecular Weight: 2292.62 g/mol
• Exact Mass: 2290.99
• IUPAC Name: N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)c1
• InChI: InChI=1S/C35H38FN9.C33H32F3N9.C30H26FN7O3S.C27H24FN9/c1-45(2)11-10-39-28-14-24(13-27(36)16-28)29-8-5-9-31-32(29)42-35(41-31)33-30-15-26(21-40-34(30)44-43-33)25-12-23(19-38-20-25)18-37-17-22-6-3-4-7-22;1-44(2)9-7-38-25-12-21(11-24(34)14-25)26-4-3-5-28-29(26)41-32(40-28)30-27-13-23(17-39-31(27)43-42-30)22-10-20(15-37-16-22)18-45-8-6-33(35,36)19-45;1-3-26(39)34-22-12-19(14-32-16-22)20-13-24-28(37-38-29(24)33-15-20)30-35-25-6-4-5-23(27(25)36-30)18-9-17(10-21(31)11-18)7-8-42(2,40)41;1-37(2)7-6-31-20-9-16(8-19(28)11-20)21-4-3-5-23-24(21)34-27(33-23)25-22-10-17(14-32-26(22)36-35-25)18-12-29-15-30-13-18/h5,8-9,12-16,19-22,37,39H,3-4,6-7,10-11,17-18H2,1-2H3,(H,41,42)(H,40,43,44);3-5,10-17,38H,6-9,18-19H2,1-2H3,(H,40,41)(H,39,42,43);4-6,9-16H,3,7-8H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38);3-5,8-15,31H,6-7H2,1-2H3,(H,33,34)(H,32,35,36)
• InChIKey: VXUVTPAKXQBXCL-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 469.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2292.62
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 161429449) is N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)nc23)c1.CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncnc6)cc45)nc23)c1.

What is the InChIKey of N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is VXUVTPAKXQBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9.C33H32F3N9.C30H26FN7O3S.C27H24FN9/c1-45(2)11-10-39-28-14-24(13-27(36)16-28)29-8-5-9-31-32(29)42-35(41-31)33-30-15-26(21-40-34(30)44-43-33)25-12-23(19-38-20-25)18-37-17-22-6-3-4-7-22;1-44(2)9-7-38-25-12-21(11-24(34)14-25)26-4-3-5-28-29(26)41-32(40-28)30-27-13-23(17-39-31(27)43-42-30)22-10-20(15-37-16-22)18-45-8-6-33(35,36)19-45;1-3-26(39)34-22-12-19(14-32-16-22)20-13-24-28(37-38-29(24)33-15-20)30-35-25-6-4-5-23(27(25)36-30)18-9-17(10-21(31)11-18)7-8-42(2,40)41;1-37(2)7-6-31-20-9-16(8-19(28)11-20)21-4-3-5-23-24(21)34-27(33-23)25-22-10-17(14-32-26(22)36-35-25)18-12-29-15-30-13-18/h5,8-9,12-16,19-22,37,39H,3-4,6-7,10-11,17-18H2,1-2H3,(H,41,42)(H,40,43,44);3-5,10-17,38H,6-9,18-19H2,1-2H3,(H,40,41)(H,39,42,43);4-6,9-16H,3,7-8H2,1-2H3,(H,34,39)(H,35,36)(H,33,37,38);3-5,8-15,31H,6-7H2,1-2H3,(H,33,34)(H,32,35,36).

What are the key properties of N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 2292.62 g/mol, XLogP of 22.85, 35 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[3-fluoro-5-[2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 161429449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).