5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one

C23H31N7OS — CID 142220550

IUPAC5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCCN(N)c4ccccc4N)CC3)ncnc2s1
InChIInChI=1S/C23H31N7OS/c1-2-17-15-18-22(26-16-27-23(18)32-17)29-13-11-28(12-14-29)21(31)9-5-6-10-30(25)20-8-4-3-7-19(20)24/h3-4,7-8,15-16H,2,5-6,9-14,24-25H2,1H3
InChIKeyZRSNROGQXMOUMY-UHFFFAOYSA-N
MW453.62 g/mol
LogP3.04
Rot. Bonds8

About 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one

5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one (PubChem CID 142220550) has the molecular formula C23H31N7OS and a molecular weight of 453.62 g/mol. Its IUPAC name is 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
PubChem CID142220550
Molecular FormulaC23H31N7OS
Molecular Weight453.62 g/mol
Exact Mass453.23
IUPAC Name5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
SMILESCCc1cc2c(N3CCN(C(=O)CCCCN(N)c4ccccc4N)CC3)ncnc2s1
InChIInChI=1S/C23H31N7OS/c1-2-17-15-18-22(26-16-27-23(18)32-17)29-13-11-28(12-14-29)21(31)9-5-6-10-30(25)20-8-4-3-7-19(20)24/h3-4,7-8,15-16H,2,5-6,9-14,24-25H2,1H3
InChIKeyZRSNROGQXMOUMY-UHFFFAOYSA-N
XLogP3.04
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-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

Related Compounds

2-[3-(N,2-diaminoanilino)phenyl]-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 142220435
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indol-1-ylpentan-1-one
CID 21062655
4-(benzotriazol-2-yl)butanoic acid;4-(benzotriazol-2-yl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 161348716
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
tert-butyl N-[5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-oxopentyl]carbamate
CID 21062835
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
3-(3,4-dimethoxyphenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 39073149
1-(4-ethylcyclohepta-1,3,6-trien-1-yl)-5-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentane-1,5-dione
CID 142220406
2-(3-ethylphenoxy)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 39073145
1-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 39072810
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 21062709

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one (CID 142220550) is 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one is CCc1cc2c(N3CCN(C(=O)CCCCN(N)c4ccccc4N)CC3)ncnc2s1.
What is the InChIKey of 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is ZRSNROGQXMOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7OS/c1-2-17-15-18-22(26-16-27-23(18)32-17)29-13-11-28(12-14-29)21(31)9-5-6-10-30(25)20-8-4-3-7-19(20)24/h3-4,7-8,15-16H,2,5-6,9-14,24-25H2,1H3.
What are the key properties of 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one?
5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 453.62 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diaminoanilino)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 142220550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).