5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

C20H21N5OS — CID 133403463

IUPAC5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESCCc1nc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)c2ccsc2n1
InChIInChI=1S/C20H21N5OS/c1-2-18-23-19(16-7-10-27-20(16)24-18)22-14-3-4-17(13(11-14)12-21)25-8-5-15(26)6-9-25/h3-4,7,10-11,15,26H,2,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyQKZXXHPKEYBAJG-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.83
Rot. Bonds4

About 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile

5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (PubChem CID 133403463) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
PubChem CID133403463
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
SMILESCCc1nc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)c2ccsc2n1
InChIInChI=1S/C20H21N5OS/c1-2-18-23-19(16-7-10-27-20(16)24-18)22-14-3-4-17(13(11-14)12-21)25-8-5-15(26)6-9-25/h3-4,7,10-11,15,26H,2,5-6,8-9H2,1H3,(H,22,23,24)
InChIKeyQKZXXHPKEYBAJG-UHFFFAOYSA-N
XLogP3.83
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile 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-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
CID 133324910
2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 133324876
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
1-[[4-(ethylamino)thieno[2,3-d]pyrimidin-2-yl]methyl]pyrrolidin-3-ol
CID 55131369
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 111469490
2-ethyl-N-[3-(triazol-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 133404787
2-(4-hydroxypiperidin-1-yl)-5-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 111755812
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133324945

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The IUPAC name of 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile (CID 133403463) is 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is CCc1nc(Nc2ccc(N3CCC(O)CC3)c(C#N)c2)c2ccsc2n1.
What is the InChIKey of 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
The InChIKey is QKZXXHPKEYBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-18-23-19(16-7-10-27-20(16)24-18)22-14-3-4-17(13(11-14)12-21)25-8-5-15(26)6-9-25/h3-4,7,10-11,15,26H,2,5-6,8-9H2,1H3,(H,22,23,24).
What are the key properties of 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile?
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile has a molecular weight of 379.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile is sourced from PubChem (CID 133403463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).