N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C20H26F3N7O3S — CID 21081199

IUPACN-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H26F3N7O3S/c1-14(31)24-6-7-25-18-17(20(21,22)23)13-26-19(28-18)27-15-4-3-5-16(12-15)34(32,33)30-10-8-29(2)9-11-30/h3-5,12-13H,6-11H2,1-2H3,(H,24,31)(H2,25,26,27,28)
InChIKeyLICPLTAWKAJCOO-UHFFFAOYSA-N
MW501.54 g/mol
LogP1.72
Rot. Bonds8

About N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081199) has the molecular formula C20H26F3N7O3S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081199
Molecular FormulaC20H26F3N7O3S
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC NameN-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H26F3N7O3S/c1-14(31)24-6-7-25-18-17(20(21,22)23)13-26-19(28-18)27-15-4-3-5-16(12-15)34(32,33)30-10-8-29(2)9-11-30/h3-5,12-13H,6-11H2,1-2H3,(H,24,31)(H2,25,26,27,28)
InChIKeyLICPLTAWKAJCOO-UHFFFAOYSA-N
XLogP1.72
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081199) is N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is LICPLTAWKAJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O3S/c1-14(31)24-6-7-25-18-17(20(21,22)23)13-26-19(28-18)27-15-4-3-5-16(12-15)34(32,33)30-10-8-29(2)9-11-30/h3-5,12-13H,6-11H2,1-2H3,(H,24,31)(H2,25,26,27,28).
What are the key properties of N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).