ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

C21H31N7O3S — CID 118611829

IUPACethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCN(C)CC4)CC3)c12
InChIInChI=1S/C21H31N7O3S/c1-3-31-20(30)15-14-32-19-17(15)18(23-21(22)24-19)28-12-10-27(11-13-28)16(29)4-5-26-8-6-25(2)7-9-26/h14H,3-13H2,1-2H3,(H2,22,23,24)
InChIKeyODMUONMPAYGLQT-UHFFFAOYSA-N
MW461.59 g/mol
LogP0.74
Rot. Bonds6

About ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate

ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118611829) has the molecular formula C21H31N7O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
PubChem CID118611829
Molecular FormulaC21H31N7O3S
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Nameethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCN(C)CC4)CC3)c12
InChIInChI=1S/C21H31N7O3S/c1-3-31-20(30)15-14-32-19-17(15)18(23-21(22)24-19)28-12-10-27(11-13-28)16(29)4-5-26-8-6-25(2)7-9-26/h14H,3-13H2,1-2H3,(H2,22,23,24)
InChIKeyODMUONMPAYGLQT-UHFFFAOYSA-N
XLogP0.74
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate (CID 118611829) is ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1csc2nc(N)nc(N3CCN(C(=O)CCN4CCN(C)CC4)CC3)c12.
What is the InChIKey of ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ODMUONMPAYGLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3S/c1-3-31-20(30)15-14-32-19-17(15)18(23-21(22)24-19)28-12-10-27(11-13-28)16(29)4-5-26-8-6-25(2)7-9-26/h14H,3-13H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118611829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).