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

C28H34F3N7O3S — CID 44815910

IUPAC3-[[2-[4-(4-acetylpiperazin-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)C)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N7O3S/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35)
InChIKeyIAXMYIMAOOVYIT-UHFFFAOYSA-N
MW605.69 g/mol
LogP5.04
Rot. Bonds7

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

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (PubChem CID 44815910) has the molecular formula C28H34F3N7O3S and a molecular weight of 605.69 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
PubChem CID44815910
Molecular FormulaC28H34F3N7O3S
Molecular Weight605.69 g/mol
Exact Mass605.24
IUPAC Name3-[[2-[4-(4-acetylpiperazin-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)C)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3N7O3S/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35)
InChIKeyIAXMYIMAOOVYIT-UHFFFAOYSA-N
XLogP5.04
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 55.04
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-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide (CID 44815910) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-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)C)c4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is IAXMYIMAOOVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3S/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 605.69 g/mol, XLogP of 5.04, 7 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-tert-butylbenzenesulfonamide is sourced from PubChem (CID 44815910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).