N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide

C20H19ClF3N5O3S — CID 118715730

IUPACN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C20H19ClF3N5O3S/c21-14-7-6-11(8-13(14)20(22,23)24)27-18-12-9-17(33-19(12)26-10-25-18)28-15(30)4-2-1-3-5-16(31)29-32/h6-10,32H,1-5H2,(H,28,30)(H,29,31)(H,25,26,27)
InChIKeyZVHADTUWBRWMOQ-UHFFFAOYSA-N
MW501.92 g/mol
LogP5.50
Rot. Bonds9

About N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide

N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (PubChem CID 118715730) has the molecular formula C20H19ClF3N5O3S and a molecular weight of 501.92 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
PubChem CID118715730
Molecular FormulaC20H19ClF3N5O3S
Molecular Weight501.92 g/mol
Exact Mass501.08
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C20H19ClF3N5O3S/c21-14-7-6-11(8-13(14)20(22,23)24)27-18-12-9-17(33-19(12)26-10-25-18)28-15(30)4-2-1-3-5-16(31)29-32/h6-10,32H,1-5H2,(H,28,30)(H,29,31)(H,25,26,27)
InChIKeyZVHADTUWBRWMOQ-UHFFFAOYSA-N
XLogP5.50
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.92
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (CID 118715730) is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The InChIKey is ZVHADTUWBRWMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O3S/c21-14-7-6-11(8-13(14)20(22,23)24)27-18-12-9-17(33-19(12)26-10-25-18)28-15(30)4-2-1-3-5-16(31)29-32/h6-10,32H,1-5H2,(H,28,30)(H,29,31)(H,25,26,27).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide has a molecular weight of 501.92 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 118715730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).