[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone

C25H32N6OS — CID 46344671

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4ncnc(N5CCN(C)CC5)c4c3C)CC2)c1C
InChIInChI=1S/C25H32N6OS/c1-17-6-5-7-20(18(17)2)29-12-14-31(15-13-29)25(32)22-19(3)21-23(26-16-27-24(21)33-22)30-10-8-28(4)9-11-30/h5-7,16H,8-15H2,1-4H3
InChIKeyAMBOMTCKUPRMQO-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.33
Rot. Bonds3

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 46344671) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID46344671
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3sc4ncnc(N5CCN(C)CC5)c4c3C)CC2)c1C
InChIInChI=1S/C25H32N6OS/c1-17-6-5-7-20(18(17)2)29-12-14-31(15-13-29)25(32)22-19(3)21-23(26-16-27-24(21)33-22)30-10-8-28(4)9-11-30/h5-7,16H,8-15H2,1-4H3
InChIKeyAMBOMTCKUPRMQO-UHFFFAOYSA-N
XLogP3.33
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4047255
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46344660
furan-2-yl-[4-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]methanone
CID 53085403
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344641
[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 5236670
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (CID 46344671) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1cccc(N2CCN(C(=O)c3sc4ncnc(N5CCN(C)CC5)c4c3C)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is AMBOMTCKUPRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-17-6-5-7-20(18(17)2)29-12-14-31(15-13-29)25(32)22-19(3)21-23(26-16-27-24(21)33-22)30-10-8-28(4)9-11-30/h5-7,16H,8-15H2,1-4H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 464.64 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 46344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).