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

C27H32FN7O3S — CID 89190577

IUPAC3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)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(CF)c3)ncc2C)c1
InChIInChI=1S/C27H32FN7O3S/c1-18(2)33-39(37,38)24-7-5-6-22(15-24)30-26-19(3)17-29-27(32-26)31-23-8-9-25(21(14-23)16-28)35-12-10-34(11-13-35)20(4)36/h5-9,14-15,17,33H,1,10-13,16H2,2-4H3,(H2,29,30,31,32)
InChIKeyHIFBSORRYRLHSB-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.22
Rot. Bonds9

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

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89190577) has the molecular formula C27H32FN7O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
PubChem CID89190577
Molecular FormulaC27H32FN7O3S
Molecular Weight553.66 g/mol
Exact Mass553.23
IUPAC Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)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(CF)c3)ncc2C)c1
InChIInChI=1S/C27H32FN7O3S/c1-18(2)33-39(37,38)24-7-5-6-22(15-24)30-26-19(3)17-29-27(32-26)31-23-8-9-25(21(14-23)16-28)35-12-10-34(11-13-35)20(4)36/h5-9,14-15,17,33H,1,10-13,16H2,2-4H3,(H2,29,30,31,32)
InChIKeyHIFBSORRYRLHSB-UHFFFAOYSA-N
XLogP4.22
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.22
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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Related Compounds

TG101209
CID 16722832
Urea deriv. 19
CID 5329825
Urea deriv. 20
CID 5329826
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Urea isostere 16
CID 5329822
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837
Dual BET-Kinase inhibitor 3
CID 124081170
2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide
CID 118889482
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzenesulfonamide
CID 25157614
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89190577) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)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-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)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(CF)c3)ncc2C)c1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is HIFBSORRYRLHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3S/c1-18(2)33-39(37,38)24-7-5-6-22(15-24)30-26-19(3)17-29-27(32-26)31-23-8-9-25(21(14-23)16-28)35-12-10-34(11-13-35)20(4)36/h5-9,14-15,17,33H,1,10-13,16H2,2-4H3,(H2,29,30,31,32).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 553.66 g/mol, XLogP of 4.22, 9 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-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89190577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).