diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

C21H28FN4OS+ — CID 8894817

IUPACdiethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1nc(NCCOc2ccccc2F)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H27FN4OS/c1-5-26(6-2)13-18-24-20(19-14(3)15(4)28-21(19)25-18)23-11-12-27-17-10-8-7-9-16(17)22/h7-10H,5-6,11-13H2,1-4H3,(H,23,24,25)/p+1
InChIKeyTVPKAXCVZUSKKS-UHFFFAOYSA-O
MW403.55 g/mol
LogP3.36
Rot. Bonds9

About diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium

diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (PubChem CID 8894817) has the molecular formula C21H28FN4OS+ and a molecular weight of 403.55 g/mol. Its IUPAC name is diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
PubChem CID8894817
Molecular FormulaC21H28FN4OS+
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Namediethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1nc(NCCOc2ccccc2F)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H27FN4OS/c1-5-26(6-2)13-18-24-20(19-14(3)15(4)28-21(19)25-18)23-11-12-27-17-10-8-7-9-16(17)22/h7-10H,5-6,11-13H2,1-4H3,(H,23,24,25)/p+1
InChIKeyTVPKAXCVZUSKKS-UHFFFAOYSA-O
XLogP3.36
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium 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

diethyl-[[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 9195842
2-ethyl-N-(3-methoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965467
N-butyl-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965462
2-chloro-5,6-dimethyl-N-(2-propoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 82066129
5,6-dimethyl-2-(2-methylpropyl)-N-propylthieno[2,3-d]pyrimidin-4-amine
CID 63485014
3-[[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 9280410
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 91964726
2-benzyl-N-cyclopentyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964687
[4-(4-acetyl-2-methoxyphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl-diethylazanium
CID 9112514
2-benzyl-N-[2-(3-methoxyphenyl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964678
2-[(2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 61025722
2-(2-ethoxyethyl)-N-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 106815207

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The IUPAC name of diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium (CID 8894817) is diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The canonical SMILES for diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is CC[NH+](CC)Cc1nc(NCCOc2ccccc2F)c2c(C)c(C)sc2n1.
What is the InChIKey of diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
The InChIKey is TVPKAXCVZUSKKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27FN4OS/c1-5-26(6-2)13-18-24-20(19-14(3)15(4)28-21(19)25-18)23-11-12-27-17-10-8-7-9-16(17)22/h7-10H,5-6,11-13H2,1-4H3,(H,23,24,25)/p+1.
What are the key properties of diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium?
diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium has a molecular weight of 403.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[2-(2-fluorophenoxy)ethylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium is sourced from PubChem (CID 8894817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).