3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

C54H64F6N14O5S2 — CID 91039310

IUPAC3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(Nc7ncc(C)c(Nc8cccc(S(=O)(=O)NC(C)(C)C)c8)n7)cc6C(F)(F)F)CC5)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C54H64F6N14O5S2/c1-34-31-61-49(67-47(34)63-37-11-9-13-41(27-37)80(76,77)69-51(4,5)6)65-39-15-17-45(43(29-39)53(55,56)57)73-21-19-71(20-22-73)33-52(7,8)70-81(78,79)42-14-10-12-38(28-42)64-48-35(2)32-62-50(68-48)66-40-16-18-46(44(30-40)54(58,59)60)74-25-23-72(24-26-74)36(3)75/h9-18,27-32,69-70H,19-26,33H2,1-8H3,(H2,61,63,65,67)(H2,62,64,66,68)
InChIKeyFMQFFTYUJRODHI-UHFFFAOYSA-N
MW1167.32 g/mol
LogP9.52
Rot. Bonds17

About 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide

3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 91039310) has the molecular formula C54H64F6N14O5S2 and a molecular weight of 1167.32 g/mol. Its IUPAC name is 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
PubChem CID91039310
Molecular FormulaC54H64F6N14O5S2
Molecular Weight1167.32 g/mol
Exact Mass1166.45
IUPAC Name3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(Nc7ncc(C)c(Nc8cccc(S(=O)(=O)NC(C)(C)C)c8)n7)cc6C(F)(F)F)CC5)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C54H64F6N14O5S2/c1-34-31-61-49(67-47(34)63-37-11-9-13-41(27-37)80(76,77)69-51(4,5)6)65-39-15-17-45(43(29-39)53(55,56)57)73-21-19-71(20-22-73)33-52(7,8)70-81(78,79)42-14-10-12-38(28-42)64-48-35(2)32-62-50(68-48)66-40-16-18-46(44(30-40)54(58,59)60)74-25-23-72(24-26-74)36(3)75/h9-18,27-32,69-70H,19-26,33H2,1-8H3,(H2,61,63,65,67)(H2,62,64,66,68)
InChIKeyFMQFFTYUJRODHI-UHFFFAOYSA-N
XLogP9.52
TPSA222.05 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.32
LogP ≤ 59.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide with MolForge

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
3-[[2-[3-Methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130554
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282
3-[[4-(3-Oxo-4-phenylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 171849389
1-[4-[Methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10152985
2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide
CID 15604942
N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081202
3-[[5-fluoro-4-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25126010
N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 44815910
1-[3-(13,13-Dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 57538476

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (CID 91039310) is 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(Nc7ncc(C)c(Nc8cccc(S(=O)(=O)NC(C)(C)C)c8)n7)cc6C(F)(F)F)CC5)c4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is FMQFFTYUJRODHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F6N14O5S2/c1-34-31-61-49(67-47(34)63-37-11-9-13-41(27-37)80(76,77)69-51(4,5)6)65-39-15-17-45(43(29-39)53(55,56)57)73-21-19-71(20-22-73)33-52(7,8)70-81(78,79)42-14-10-12-38(28-42)64-48-35(2)32-62-50(68-48)66-40-16-18-46(44(30-40)54(58,59)60)74-25-23-72(24-26-74)36(3)75/h9-18,27-32,69-70H,19-26,33H2,1-8H3,(H2,61,63,65,67)(H2,62,64,66,68).
What are the key properties of 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 1167.32 g/mol, XLogP of 9.52, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 91039310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).