N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C52H59F6N11O6S2 — CID 163882205

IUPACN-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CC(C)(C)NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C28H33F3N6O3S.C24H26F3N5O3S/c1-27(2,3)37-14-12-36(13-15-37)25(38)20-8-10-21(11-9-20)34-26-33-18-23(28(29,30)31)24(35-26)32-17-19-6-5-7-22(16-19)41(4,39)40;1-23(2,3)32-21(33)16-8-10-17(11-9-16)30-22-29-14-19(24(25,26)27)20(31-22)28-13-15-6-5-7-18(12-15)36(4,34)35/h5-11,16,18H,12-15,17H2,1-4H3,(H2,32,33,34,35);5-12,14H,13H2,1-4H3,(H,32,33)(H2,28,29,30,31)
InChIKeyPUFPDEMHEPZPLK-UHFFFAOYSA-N
MW1112.24 g/mol
LogP9.59
Rot. Bonds14

About N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 163882205) has the molecular formula C52H59F6N11O6S2 and a molecular weight of 1112.24 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound NameN-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID163882205
Molecular FormulaC52H59F6N11O6S2
Molecular Weight1112.24 g/mol
Exact Mass1111.40
IUPAC NameN-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CC(C)(C)NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C28H33F3N6O3S.C24H26F3N5O3S/c1-27(2,3)37-14-12-36(13-15-37)25(38)20-8-10-21(11-9-20)34-26-33-18-23(28(29,30)31)24(35-26)32-17-19-6-5-7-22(16-19)41(4,39)40;1-23(2,3)32-21(33)16-8-10-17(11-9-16)30-22-29-14-19(24(25,26)27)20(31-22)28-13-15-6-5-7-18(12-15)36(4,34)35/h5-11,16,18H,12-15,17H2,1-4H3,(H2,32,33,34,35);5-12,14H,13H2,1-4H3,(H,32,33)(H2,28,29,30,31)
InChIKeyPUFPDEMHEPZPLK-UHFFFAOYSA-N
XLogP9.59
TPSA220.61 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.24
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

Urea deriv. 36
CID 5329842
US10450297, Example 250
CID 57584572
US10450297, Example 265
CID 57584764
US10450297, Example 77
CID 57584800
1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127522
4-[(E)-3-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonate)
CID 90669887
US10450297, Example 22
CID 57584452
US10450297, Example 229
CID 57584506
US10450297, Example 248
CID 57584516
US10450297, Example 233
CID 57584557
US10450297, Example 271
CID 57584698
US10450297, Example 274
CID 57584707

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 163882205) is N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CC(C)(C)N1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CC(C)(C)NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is PUFPDEMHEPZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3S.C24H26F3N5O3S/c1-27(2,3)37-14-12-36(13-15-37)25(38)20-8-10-21(11-9-20)34-26-33-18-23(28(29,30)31)24(35-26)32-17-19-6-5-7-22(16-19)41(4,39)40;1-23(2,3)32-21(33)16-8-10-17(11-9-16)30-22-29-14-19(24(25,26)27)20(31-22)28-13-15-6-5-7-18(12-15)36(4,34)35/h5-11,16,18H,12-15,17H2,1-4H3,(H2,32,33,34,35);5-12,14H,13H2,1-4H3,(H,32,33)(H2,28,29,30,31).
What are the key properties of N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 1112.24 g/mol, XLogP of 9.59, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-tert-butylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 163882205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).