5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C22H22N5S+ — CID 8566523

IUPAC5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1c(-c2ccccc2)sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c12
InChIInChI=1S/C22H21N5S/c1-16-19-21(27-13-11-26(12-14-27)18-7-9-23-10-8-18)24-15-25-22(19)28-20(16)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/p+1
InChIKeyWQTJQKVMSFNARM-UHFFFAOYSA-O
MW388.52 g/mol
LogP3.81
Rot. Bonds3

About 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 8566523) has the molecular formula C22H22N5S+ and a molecular weight of 388.52 g/mol. Its IUPAC name is 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID8566523
Molecular FormulaC22H22N5S+
Molecular Weight388.52 g/mol
Exact Mass388.16
IUPAC Name5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1c(-c2ccccc2)sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c12
InChIInChI=1S/C22H21N5S/c1-16-19-21(27-13-11-26(12-14-27)18-7-9-23-10-8-18)24-15-25-22(19)28-20(16)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/p+1
InChIKeyWQTJQKVMSFNARM-UHFFFAOYSA-O
XLogP3.81
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 8566414
5,6-dimethyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 705854
N-(2-cyclopropylbutyl)-1-(5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 143726083
4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 35475008
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 1039191
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127
4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854743
4-chloro-5-methyl-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 63735916
4-[4-(6-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 6988753

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 8566523) is 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is Cc1c(-c2ccccc2)sc2ncnc(N3CCN(c4cc[nH+]cc4)CC3)c12.
What is the InChIKey of 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is WQTJQKVMSFNARM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5S/c1-16-19-21(27-13-11-26(12-14-27)18-7-9-23-10-8-18)24-15-25-22(19)28-20(16)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3/p+1.
What are the key properties of 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 388.52 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 8566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).