2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine

C13H17F3N4S — CID 103329352

IUPAC2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCC(F)(F)F)c2ccsc2n1
InChIInChI=1S/C13H17F3N4S/c1-2-6-18-12-19-10(9-4-8-21-11(9)20-12)17-7-3-5-13(14,15)16/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20)
InChIKeyKJBXVWXJINAFBG-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.27
Rot. Bonds7

About 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine

2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 103329352) has the molecular formula C13H17F3N4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID103329352
Molecular FormulaC13H17F3N4S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC Name2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCCCC(F)(F)F)c2ccsc2n1
InChIInChI=1S/C13H17F3N4S/c1-2-6-18-12-19-10(9-4-8-21-11(9)20-12)17-7-3-5-13(14,15)16/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20)
InChIKeyKJBXVWXJINAFBG-UHFFFAOYSA-N
XLogP4.27
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

4-N-pentyl-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324258
6-[[2-(propylamino)thieno[2,3-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 107855237
4-N-butyl-2-N-ethylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324250
2-N-ethyl-4-N-pentylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324261
4-N-(2-methylsulfonylethyl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103325366
4-N-(2-cyclobutylethyl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103330068
N-propyl-2-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 62189011
4-N-(3-ethylpentan-3-yl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103328432
4-[[2-(propylamino)thieno[2,3-d]pyrimidin-4-yl]amino]butan-2-ol
CID 103328395
4-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103327329
4-N-[2-(2-methoxyethoxy)ethyl]-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103326766
4-N-pentan-3-yl-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103324118

Frequently Asked Questions

What is the IUPAC name of 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine (CID 103329352) is 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine is CCCNc1nc(NCCCC(F)(F)F)c2ccsc2n1.
What is the InChIKey of 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KJBXVWXJINAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S/c1-2-6-18-12-19-10(9-4-8-21-11(9)20-12)17-7-3-5-13(14,15)16/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine?
2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 318.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-propyl-4-N-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 103329352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).