N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C64H51F3N16O2S — CID 170970848

IUPACN-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c(-c2cccc(Nc3nc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nccc(-c6ccc7[nH]cnc7c6)n5)c4)cc(-c4ccc5[nH]cnc5c4)n3)c2)cccc1-c1cc(-c2ccc3c(c2)ncn3C)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C64H51F3N16O2S/c1-37-48(15-8-16-49(37)55-32-54(41-19-22-59-58(28-41)73-36-83(59)4)80-62(81-55)76-44-12-6-10-42(29-44)64(65,66)67)38-9-5-11-43(25-38)75-61-77-46(31-53(79-61)40-18-21-52-57(27-40)72-35-70-52)33-63(2,3)82-86(84,85)47-14-7-13-45(30-47)74-60-68-24-23-50(78-60)39-17-20-51-56(26-39)71-34-69-51/h5-32,34-36,82H,33H2,1-4H3,(H,69,71)(H,70,72)(H,68,74,78)(H,75,77,79)(H,76,80,81)
InChIKeyRICJXJGNJQYEJW-UHFFFAOYSA-N
MW1165.28 g/mol
LogP13.89
Rot. Bonds16

About N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 170970848) has the molecular formula C64H51F3N16O2S and a molecular weight of 1165.28 g/mol. Its IUPAC name is N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID170970848
Molecular FormulaC64H51F3N16O2S
Molecular Weight1165.28 g/mol
Exact Mass1164.41
IUPAC NameN-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1c(-c2cccc(Nc3nc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nccc(-c6ccc7[nH]cnc7c6)n5)c4)cc(-c4ccc5[nH]cnc5c4)n3)c2)cccc1-c1cc(-c2ccc3c(c2)ncn3C)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C64H51F3N16O2S/c1-37-48(15-8-16-49(37)55-32-54(41-19-22-59-58(28-41)73-36-83(59)4)80-62(81-55)76-44-12-6-10-42(29-44)64(65,66)67)38-9-5-11-43(25-38)75-61-77-46(31-53(79-61)40-18-21-52-57(27-40)72-35-70-52)33-63(2,3)82-86(84,85)47-14-7-13-45(30-47)74-60-68-24-23-50(78-60)39-17-20-51-56(26-39)71-34-69-51/h5-32,34-36,82H,33H2,1-4H3,(H,69,71)(H,70,72)(H,68,74,78)(H,75,77,79)(H,76,80,81)
InChIKeyRICJXJGNJQYEJW-UHFFFAOYSA-N
XLogP13.89
TPSA234.78 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.28
LogP ≤ 513.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide 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-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 170970848) is N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is Cc1c(-c2cccc(Nc3nc(CC(C)(C)NS(=O)(=O)c4cccc(Nc5nccc(-c6ccc7[nH]cnc7c6)n5)c4)cc(-c4ccc5[nH]cnc5c4)n3)c2)cccc1-c1cc(-c2ccc3c(c2)ncn3C)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RICJXJGNJQYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H51F3N16O2S/c1-37-48(15-8-16-49(37)55-32-54(41-19-22-59-58(28-41)73-36-83(59)4)80-62(81-55)76-44-12-6-10-42(29-44)64(65,66)67)38-9-5-11-43(25-38)75-61-77-46(31-53(79-61)40-18-21-52-57(27-40)72-35-70-52)33-63(2,3)82-86(84,85)47-14-7-13-45(30-47)74-60-68-24-23-50(78-60)39-17-20-51-56(26-39)71-34-69-51/h5-32,34-36,82H,33H2,1-4H3,(H,69,71)(H,70,72)(H,68,74,78)(H,75,77,79)(H,76,80,81).
What are the key properties of N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 1165.28 g/mol, XLogP of 13.89, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1H-benzimidazol-5-yl)-2-[3-[2-methyl-3-[6-(1-methylbenzimidazol-5-yl)-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]anilino]pyrimidin-4-yl]-2-methylpropan-2-yl]-3-[[4-(1H-benzimidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 170970848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).