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

C24H32N6O3S — CID 118715743

IUPACN-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESCCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C24H32N6O3S/c1-3-30(4-2)18-13-11-17(12-14-18)27-23-19-15-22(34-24(19)26-16-25-23)28-20(31)9-7-5-6-8-10-21(32)29-33/h11-16,33H,3-10H2,1-2H3,(H,28,31)(H,29,32)(H,25,26,27)
InChIKeyMAZCUQLVBKCRPA-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.07
Rot. Bonds13

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

N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (PubChem CID 118715743) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
PubChem CID118715743
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC NameN-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide
SMILESCCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIInChI=1S/C24H32N6O3S/c1-3-30(4-2)18-13-11-17(12-14-18)27-23-19-15-22(34-24(19)26-16-25-23)28-20(31)9-7-5-6-8-10-21(32)29-33/h11-16,33H,3-10H2,1-2H3,(H,28,31)(H,29,32)(H,25,26,27)
InChIKeyMAZCUQLVBKCRPA-UHFFFAOYSA-N
XLogP5.07
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide (CID 118715743) is N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is CCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1.
What is the InChIKey of N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
The InChIKey is MAZCUQLVBKCRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-3-30(4-2)18-13-11-17(12-14-18)27-23-19-15-22(34-24(19)26-16-25-23)28-20(31)9-7-5-6-8-10-21(32)29-33/h11-16,33H,3-10H2,1-2H3,(H,28,31)(H,29,32)(H,25,26,27).
What are the key properties of N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide?
N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide has a molecular weight of 484.63 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(diethylamino)anilino]thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118715743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).