3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

C27H30F3N7O3S — CID 89342446

IUPAC3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2C)c1
InChIInChI=1S/C27H30F3N7O3S/c1-17(2)35-41(39,40)22-7-5-6-20(14-22)32-25-18(3)16-31-26(34-25)33-21-8-9-24(23(15-21)27(28,29)30)37-12-10-36(11-13-37)19(4)38/h5-9,14-16,35H,1,10-13H2,2-4H3,(H2,31,32,33,34)
InChIKeySIQVFLVRWALHJH-UHFFFAOYSA-N
MW589.64 g/mol
LogP4.77
Rot. Bonds8

About 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89342446) has the molecular formula C27H30F3N7O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
PubChem CID89342446
Molecular FormulaC27H30F3N7O3S
Molecular Weight589.64 g/mol
Exact Mass589.21
IUPAC Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2C)c1
InChIInChI=1S/C27H30F3N7O3S/c1-17(2)35-41(39,40)22-7-5-6-20(14-22)32-25-18(3)16-31-26(34-25)33-21-8-9-24(23(15-21)27(28,29)30)37-12-10-36(11-13-37)19(4)38/h5-9,14-16,35H,1,10-13H2,2-4H3,(H2,31,32,33,34)
InChIKeySIQVFLVRWALHJH-UHFFFAOYSA-N
XLogP4.77
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89342446) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2C)c1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is SIQVFLVRWALHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O3S/c1-17(2)35-41(39,40)22-7-5-6-20(14-22)32-25-18(3)16-31-26(34-25)33-21-8-9-24(23(15-21)27(28,29)30)37-12-10-36(11-13-37)19(4)38/h5-9,14-16,35H,1,10-13H2,2-4H3,(H2,31,32,33,34).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 589.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89342446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).