2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile

C25H21N5O2S — CID 112823901

IUPAC2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C25H21N5O2S/c26-15-19-3-1-2-4-20(19)16-32-21-7-5-18(6-8-21)25(31)30-12-10-29(11-13-30)23-22-9-14-33-24(22)28-17-27-23/h1-9,14,17H,10-13,16H2
InChIKeyPCKXSSPRFWWNOT-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.10
Rot. Bonds5

About 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile

2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile (PubChem CID 112823901) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
PubChem CID112823901
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C25H21N5O2S/c26-15-19-3-1-2-4-20(19)16-32-21-7-5-18(6-8-21)25(31)30-12-10-29(11-13-30)23-22-9-14-33-24(22)28-17-27-23/h1-9,14,17H,10-13,16H2
InChIKeyPCKXSSPRFWWNOT-UHFFFAOYSA-N
XLogP4.10
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814578
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 112815442
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
1-[(2-chlorophenyl)methyl]-5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyridin-2-one
CID 112813442
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 86921884
1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 112813280
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814460
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile (CID 112823901) is 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile?
The InChIKey is PCKXSSPRFWWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-15-19-3-1-2-4-20(19)16-32-21-7-5-18(6-8-21)25(31)30-12-10-29(11-13-30)23-22-9-14-33-24(22)28-17-27-23/h1-9,14,17H,10-13,16H2.
What are the key properties of 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile?
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile has a molecular weight of 455.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 112823901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).