2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

C26H28N5O2S+ — CID 4615150

IUPAC2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1
InChIInChI=1S/C26H27N5O2S/c1-17-22-24(31-15-13-30(3)14-16-31)27-18(2)28-26(22)34-23(17)25(32)29-19-9-11-21(12-10-19)33-20-7-5-4-6-8-20/h4-12H,13-16H2,1-3H3,(H,29,32)/p+1
InChIKeyVIWYHSYPYJRULP-UHFFFAOYSA-O
MW474.61 g/mol
LogP3.69
Rot. Bonds5

About 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide

2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4615150) has the molecular formula C26H28N5O2S+ and a molecular weight of 474.61 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4615150
Molecular FormulaC26H28N5O2S+
Molecular Weight474.61 g/mol
Exact Mass474.20
IUPAC Name2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1
InChIInChI=1S/C26H27N5O2S/c1-17-22-24(31-15-13-30(3)14-16-31)27-18(2)28-26(22)34-23(17)25(32)29-19-9-11-21(12-10-19)33-20-7-5-4-6-8-20/h4-12H,13-16H2,1-3H3,(H,29,32)/p+1
InChIKeyVIWYHSYPYJRULP-UHFFFAOYSA-O
XLogP3.69
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethylphenyl)-2,5-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363857
N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4608084
2,5-dimethyl-N-(2-phenylethyl)-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363858
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3288500
2,5-dimethyl-4-morpholin-4-yl-N-quinolin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23734696
N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3525643
ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4608200
ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 27818310
N-(2-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604102
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567641
N-[(2-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363919

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4615150) is 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)sc2n1.
What is the InChIKey of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VIWYHSYPYJRULP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N5O2S/c1-17-22-24(31-15-13-30(3)14-16-31)27-18(2)28-26(22)34-23(17)25(32)29-19-9-11-21(12-10-19)33-20-7-5-4-6-8-20/h4-12H,13-16H2,1-3H3,(H,29,32)/p+1.
What are the key properties of 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide?
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4615150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).