ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C26H35N5O2S — CID 52502378

IUPACethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N[C@@H](CN(C)C3CCN(C)CC3)c3ccccc3)c2c1C
InChIInChI=1S/C26H35N5O2S/c1-6-33-26(32)23-17(2)22-24(27-18(3)28-25(22)34-23)29-21(19-10-8-7-9-11-19)16-31(5)20-12-14-30(4)15-13-20/h7-11,20-21H,6,12-16H2,1-5H3,(H,27,28,29)/t21-/m0/s1
InChIKeyZWKCMAIJESXFGB-NRFANRHFSA-N
MW481.67 g/mol
LogP4.66
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 52502378) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID52502378
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC Nameethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N[C@@H](CN(C)C3CCN(C)CC3)c3ccccc3)c2c1C
InChIInChI=1S/C26H35N5O2S/c1-6-33-26(32)23-17(2)22-24(27-18(3)28-25(22)34-23)29-21(19-10-8-7-9-11-19)16-31(5)20-12-14-30(4)15-13-20/h7-11,20-21H,6,12-16H2,1-5H3,(H,27,28,29)/t21-/m0/s1
InChIKeyZWKCMAIJESXFGB-NRFANRHFSA-N
XLogP4.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 52502378) is ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N[C@@H](CN(C)C3CCN(C)CC3)c3ccccc3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZWKCMAIJESXFGB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-6-33-26(32)23-17(2)22-24(27-18(3)28-25(22)34-23)29-21(19-10-8-7-9-11-19)16-31(5)20-12-14-30(4)15-13-20/h7-11,20-21H,6,12-16H2,1-5H3,(H,27,28,29)/t21-/m0/s1.
What are the key properties of ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 481.67 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 52502378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).