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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide

C55H68F6N14O5S2 — CID 143939151

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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(NC7(C)N=CC(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/C55H68F6N14O5S2/c1-35-32-62-50(66-40-16-18-46(44(30-40)54(56,57)58)75-26-24-73(25-27-75)37(3)76)67-48(35)64-38-12-10-15-43(28-38)82(79,80)71-52(7,8)34-72-20-22-74(23-21-72)47-19-17-41(31-45(47)55(59,60)61)68-53(9)63-33-36(2)49(69-53)65-39-13-11-14-42(29-39)81(77,78)70-51(4,5)6/h10-19,28-33,65,68-71H,20-27,34H2,1-9H3,(H2,62,64,66,67)
InChIKeyNGZJEWGOHVYHOX-UHFFFAOYSA-N
MW1183.36 g/mol
LogP9.04
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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 143939151) has the molecular formula C55H68F6N14O5S2 and a molecular weight of 1183.36 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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide
PubChem CID143939151
Molecular FormulaC55H68F6N14O5S2
Molecular Weight1183.36 g/mol
Exact Mass1182.48
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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(NC7(C)N=CC(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/C55H68F6N14O5S2/c1-35-32-62-50(66-40-16-18-46(44(30-40)54(56,57)58)75-26-24-73(25-27-75)37(3)76)67-48(35)64-38-12-10-15-43(28-38)82(79,80)71-52(7,8)34-72-20-22-74(23-21-72)47-19-17-41(31-45(47)55(59,60)61)68-53(9)63-33-36(2)49(69-53)65-39-13-11-14-42(29-39)81(77,78)70-51(4,5)6/h10-19,28-33,65,68-71H,20-27,34H2,1-9H3,(H2,62,64,66,67)
InChIKeyNGZJEWGOHVYHOX-UHFFFAOYSA-N
XLogP9.04
TPSA220.66 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.36
LogP ≤ 59.04
H-Bond Donors ≤ 57
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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide with MolForge

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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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide (CID 143939151) 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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)CN5CCN(c6ccc(NC7(C)N=CC(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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is NGZJEWGOHVYHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68F6N14O5S2/c1-35-32-62-50(66-40-16-18-46(44(30-40)54(56,57)58)75-26-24-73(25-27-75)37(3)76)67-48(35)64-38-12-10-15-43(28-38)82(79,80)71-52(7,8)34-72-20-22-74(23-21-72)47-19-17-41(31-45(47)55(59,60)61)68-53(9)63-33-36(2)49(69-53)65-39-13-11-14-42(29-39)81(77,78)70-51(4,5)6/h10-19,28-33,65,68-71H,20-27,34H2,1-9H3,(H2,62,64,66,67).
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]-2,5-dimethyl-1H-pyrimidin-6-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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 1183.36 g/mol, XLogP of 9.04, 17 rotatable bonds, 7 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]-2,5-dimethyl-1H-pyrimidin-6-yl]amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 143939151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).