1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one

C22H26N8O2S — CID 10298642

IUPAC1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(N)nc2s1
InChIInChI=1S/C22H26N8O2S/c1-2-15-14-16-20(24-22(23)25-21(16)33-15)29-11-9-28(10-12-29)19(31)8-5-13-32-30-18-7-4-3-6-17(18)26-27-30/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,23,24,25)
InChIKeyDSUNZNIGOFFSCU-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.14
Rot. Bonds7

About 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one

1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one (PubChem CID 10298642) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
PubChem CID10298642
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(N)nc2s1
InChIInChI=1S/C22H26N8O2S/c1-2-15-14-16-20(24-22(23)25-21(16)33-15)29-11-9-28(10-12-29)19(31)8-5-13-32-30-18-7-4-3-6-17(18)26-27-30/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,23,24,25)
InChIKeyDSUNZNIGOFFSCU-UHFFFAOYSA-N
XLogP2.14
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one 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 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The IUPAC name of 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one (CID 10298642) is 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one.
What is the SMILES notation for 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The canonical SMILES for 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one is CCc1cc2c(N3CCN(C(=O)CCCOn4nnc5ccccc54)CC3)nc(N)nc2s1.
What is the InChIKey of 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
The InChIKey is DSUNZNIGOFFSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-2-15-14-16-20(24-22(23)25-21(16)33-15)29-11-9-28(10-12-29)19(31)8-5-13-32-30-18-7-4-3-6-17(18)26-27-30/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one?
1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one has a molecular weight of 466.57 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-(benzotriazol-1-yloxy)butan-1-one is sourced from PubChem (CID 10298642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).