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

C19H17ClF3N5O3S — CID 118715729

IUPACN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C19H17ClF3N5O3S/c20-13-6-5-10(7-12(13)19(21,22)23)26-17-11-8-16(32-18(11)25-9-24-17)27-14(29)3-1-2-4-15(30)28-31/h5-9,31H,1-4H2,(H,27,29)(H,28,30)(H,24,25,26)
InChIKeyYQGOBRNMINVFFR-UHFFFAOYSA-N
MW487.89 g/mol
LogP5.11
Rot. Bonds8

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

N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide (PubChem CID 118715729) has the molecular formula C19H17ClF3N5O3S and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
PubChem CID118715729
Molecular FormulaC19H17ClF3N5O3S
Molecular Weight487.89 g/mol
Exact Mass487.07
IUPAC NameN-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIInChI=1S/C19H17ClF3N5O3S/c20-13-6-5-10(7-12(13)19(21,22)23)26-17-11-8-16(32-18(11)25-9-24-17)27-14(29)3-1-2-4-15(30)28-31/h5-9,31H,1-4H2,(H,27,29)(H,28,30)(H,24,25,26)
InChIKeyYQGOBRNMINVFFR-UHFFFAOYSA-N
XLogP5.11
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.11
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'-hydroxyhexanediamide?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide (CID 118715729) is N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide is O=C(CCCCC(=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'-hydroxyhexanediamide?
The InChIKey is YQGOBRNMINVFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3S/c20-13-6-5-10(7-12(13)19(21,22)23)26-17-11-8-16(32-18(11)25-9-24-17)27-14(29)3-1-2-4-15(30)28-31/h5-9,31H,1-4H2,(H,27,29)(H,28,30)(H,24,25,26).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide?
N-[4-[4-chloro-3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyhexanediamide has a molecular weight of 487.89 g/mol, XLogP of 5.11, 8 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'-hydroxyhexanediamide is sourced from PubChem (CID 118715729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).