N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C62H60F2N18O — CID 136631168

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)n7nc(-c8nc9c(-c%10cc(F)cc(NCCN(C)C)c%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C62H60F2N18O/c1-34(2)62(83)72-47-23-39(29-66-33-47)41-25-51-57(60-74-53-13-9-11-49(55(53)76-60)36-18-42(63)26-44(20-36)67-14-16-80(5)6)79-82(61(51)70-31-41)81(7)17-15-68-45-21-37(19-43(64)27-45)48-10-8-12-52-54(48)75-59(73-52)56-50-24-40(30-69-58(50)78-77-56)38-22-46(32-65-28-38)71-35(3)4/h8-13,18-35,67-68,71H,14-17H2,1-7H3,(H,72,83)(H,73,75)(H,74,76)(H,69,77,78)
InChIKeyZVIHKLORJXHJMX-UHFFFAOYSA-N
MW1111.28 g/mol
LogP11.59
Rot. Bonds19

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 136631168) has the molecular formula C62H60F2N18O and a molecular weight of 1111.28 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID136631168
Molecular FormulaC62H60F2N18O
Molecular Weight1111.28 g/mol
Exact Mass1110.52
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)n7nc(-c8nc9c(-c%10cc(F)cc(NCCN(C)C)c%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C62H60F2N18O/c1-34(2)62(83)72-47-23-39(29-66-33-47)41-25-51-57(60-74-53-13-9-11-49(55(53)76-60)36-18-42(63)26-44(20-36)67-14-16-80(5)6)79-82(61(51)70-31-41)81(7)17-15-68-45-21-37(19-43(64)27-45)48-10-8-12-52-54(48)75-59(73-52)56-50-24-40(30-69-58(50)78-77-56)38-22-46(32-65-28-38)71-35(3)4/h8-13,18-35,67-68,71H,14-17H2,1-7H3,(H,72,83)(H,73,75)(H,74,76)(H,69,77,78)
InChIKeyZVIHKLORJXHJMX-UHFFFAOYSA-N
XLogP11.59
TPSA227.09 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.28
LogP ≤ 511.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 136631168) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cc(F)cc(NCCN(C)n7nc(-c8nc9c(-c%10cc(F)cc(NCCN(C)C)c%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is ZVIHKLORJXHJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60F2N18O/c1-34(2)62(83)72-47-23-39(29-66-33-47)41-25-51-57(60-74-53-13-9-11-49(55(53)76-60)36-18-42(63)26-44(20-36)67-14-16-80(5)6)79-82(61(51)70-31-41)81(7)17-15-68-45-21-37(19-43(64)27-45)48-10-8-12-52-54(48)75-59(73-52)56-50-24-40(30-69-58(50)78-77-56)38-22-46(32-65-28-38)71-35(3)4/h8-13,18-35,67-68,71H,14-17H2,1-7H3,(H,72,83)(H,73,75)(H,74,76)(H,69,77,78).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 1111.28 g/mol, XLogP of 11.59, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1-[2-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]anilino]ethyl-methylamino]pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 136631168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).