2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile

C24H21N5OS — CID 133324876

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C24H21N5OS/c25-14-17-12-18(6-7-21(17)29-10-8-19(30)9-11-29)28-23-20-13-22(16-4-2-1-3-5-16)31-24(20)27-15-26-23/h1-7,12-13,15,19,30H,8-11H2,(H,26,27,28)
InChIKeyODEUSAGYNLSPFQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.93
Rot. Bonds4

About 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile (PubChem CID 133324876) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
PubChem CID133324876
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)ccc1N1CCC(O)CC1
InChIInChI=1S/C24H21N5OS/c25-14-17-12-18(6-7-21(17)29-10-8-19(30)9-11-29)28-23-20-13-22(16-4-2-1-3-5-16)31-24(20)27-15-26-23/h1-7,12-13,15,19,30H,8-11H2,(H,26,27,28)
InChIKeyODEUSAGYNLSPFQ-UHFFFAOYSA-N
XLogP4.93
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-5-(quinazolin-4-ylamino)benzonitrile
CID 133324873
2-(4-hydroxypiperidin-1-yl)-5-[(2-thiophen-2-ylquinazolin-4-yl)amino]benzonitrile
CID 133324910
2-(4-hydroxypiperidin-1-yl)-5-[(6-methylpyrimidin-4-yl)amino]benzonitrile
CID 133324868
N-(4-fluorophenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635739
5-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133403463
dimethyl 5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 1039308
2-(4-hydroxypiperidin-1-yl)-5-(3-phenylprop-2-enylamino)benzonitrile
CID 111469512
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133324945
2-(4-hydroxypiperidin-1-yl)-5-(thiophen-2-ylmethylamino)benzonitrile
CID 111469503
N-[4-(2-methylsulfonylethyl)phenyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133398054
[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
CID 71583207

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile (CID 133324876) is 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile is N#Cc1cc(Nc2ncnc3sc(-c4ccccc4)cc23)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile?
The InChIKey is ODEUSAGYNLSPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c25-14-17-12-18(6-7-21(17)29-10-8-19(30)9-11-29)28-23-20-13-22(16-4-2-1-3-5-16)31-24(20)27-15-26-23/h1-7,12-13,15,19,30H,8-11H2,(H,26,27,28).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile has a molecular weight of 427.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133324876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).