N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

C20H21ClFN5O3S — CID 118715728

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (PubChem CID 118715728) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
• PubChem CID: 118715728
• Molecular Formula: C20H21ClFN5O3S
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.10
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
• InChI: InChI=1S/C20H21ClFN5O3S/c21-14-9-12(7-8-15(14)22)25-19-13-10-18(31-20(13)24-11-23-19)26-16(28)5-3-1-2-4-6-17(29)27-30/h7-11,30H,1-6H2,(H,26,28)(H,27,29)(H,23,24,25)
• InChIKey: ZXJHYOIIXXSNSW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (CID 118715728) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?

The InChIKey is ZXJHYOIIXXSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c21-14-9-12(7-8-15(14)22)25-19-13-10-18(31-20(13)24-11-23-19)26-16(28)5-3-1-2-4-6-17(29)27-30/h7-11,30H,1-6H2,(H,26,28)(H,27,29)(H,23,24,25).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide has a molecular weight of 465.94 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118715728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).