(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone

C25H22N4O2S — CID 112814695

IUPAC(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-6-8-18(9-7-17)22(30)19-4-2-3-5-20(19)25(31)29-13-11-28(12-14-29)23-21-10-15-32-24(21)27-16-26-23/h2-10,15-16H,11-14H2,1H3
InChIKeyXUZHORQNZXXWIU-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.19
Rot. Bonds4

About (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone

(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone (PubChem CID 112814695) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
PubChem CID112814695
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C25H22N4O2S/c1-17-6-8-18(9-7-17)22(30)19-4-2-3-5-20(19)25(31)29-13-11-28(12-14-29)23-21-10-15-32-24(21)27-16-26-23/h2-10,15-16H,11-14H2,1H3
InChIKeyXUZHORQNZXXWIU-UHFFFAOYSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814568
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 112815442
[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112815437
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[1-(4-methylphenyl)triazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112823893
[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
1-(4-phenylphenyl)-4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 112814562
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813375

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone?
The IUPAC name of (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone (CID 112814695) is (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone is Cc1ccc(C(=O)c2ccccc2C(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone?
The InChIKey is XUZHORQNZXXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-6-8-18(9-7-17)22(30)19-4-2-3-5-20(19)25(31)29-13-11-28(12-14-29)23-21-10-15-32-24(21)27-16-26-23/h2-10,15-16H,11-14H2,1H3.
What are the key properties of (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone?
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone has a molecular weight of 442.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 112814695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).