N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

C61H54F2N16O2S — CID 139418237

IUPACN-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccc(C3CCCC(Nc4cncc(-c5cnc6n[nH]c(-c7nc8c(-c9cccc(F)c9)cccc8[nH]7)c6c5)c4)C3)c3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C61H54F2N16O2S/c1-82(80,81)69-27-34-17-38(21-44(63)19-34)49-12-11-48(54-55(49)74-61(73-54)57-51-24-41(30-67-59(51)78-76-57)39-18-35(26-65-28-39)33-79-15-13-64-14-16-79)37-6-3-8-45(22-37)70-46-23-40(29-66-32-46)42-25-50-56(75-77-58(50)68-31-42)60-71-52-10-4-9-47(53(52)72-60)36-5-2-7-43(62)20-36/h2,4-5,7,9-12,17-21,23-26,28-32,37,45,64,69-70H,3,6,8,13-16,22,27,33H2,1H3,(H,71,72)(H,73,74)(H,67,76,78)(H,68,75,77)
InChIKeyOGIGEKRGYAMGRU-UHFFFAOYSA-N
MW1113.28 g/mol
LogP10.64
Rot. Bonds14

About N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 139418237) has the molecular formula C61H54F2N16O2S and a molecular weight of 1113.28 g/mol. Its IUPAC name is N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID139418237
Molecular FormulaC61H54F2N16O2S
Molecular Weight1113.28 g/mol
Exact Mass1112.43
IUPAC NameN-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccc(C3CCCC(Nc4cncc(-c5cnc6n[nH]c(-c7nc8c(-c9cccc(F)c9)cccc8[nH]7)c6c5)c4)C3)c3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C61H54F2N16O2S/c1-82(80,81)69-27-34-17-38(21-44(63)19-34)49-12-11-48(54-55(49)74-61(73-54)57-51-24-41(30-67-59(51)78-76-57)39-18-35(26-65-28-39)33-79-15-13-64-14-16-79)37-6-3-8-45(22-37)70-46-23-40(29-66-32-46)42-25-50-56(75-77-58(50)68-31-42)60-71-52-10-4-9-47(53(52)72-60)36-5-2-7-43(62)20-36/h2,4-5,7,9-12,17-21,23-26,28-32,37,45,64,69-70H,3,6,8,13-16,22,27,33H2,1H3,(H,71,72)(H,73,74)(H,67,76,78)(H,68,75,77)
InChIKeyOGIGEKRGYAMGRU-UHFFFAOYSA-N
XLogP10.64
TPSA239.75 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.28
LogP ≤ 510.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 139418237) is N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccc(C3CCCC(Nc4cncc(-c5cnc6n[nH]c(-c7nc8c(-c9cccc(F)c9)cccc8[nH]7)c6c5)c4)C3)c3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCNCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is OGIGEKRGYAMGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54F2N16O2S/c1-82(80,81)69-27-34-17-38(21-44(63)19-34)49-12-11-48(54-55(49)74-61(73-54)57-51-24-41(30-67-59(51)78-76-57)39-18-35(26-65-28-39)33-79-15-13-64-14-16-79)37-6-3-8-45(22-37)70-46-23-40(29-66-32-46)42-25-50-56(75-77-58(50)68-31-42)60-71-52-10-4-9-47(53(52)72-60)36-5-2-7-43(62)20-36/h2,4-5,7,9-12,17-21,23-26,28-32,37,45,64,69-70H,3,6,8,13-16,22,27,33H2,1H3,(H,71,72)(H,73,74)(H,67,76,78)(H,68,75,77).
What are the key properties of N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 1113.28 g/mol, XLogP of 10.64, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[7-[3-[[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]cyclohexyl]-2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 139418237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).