N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide

C20H30N6OS2 — CID 53190284

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2nc(N3CCSCC3)c3c(C)scc3n2)CC1
InChIInChI=1S/C20H30N6OS2/c1-3-24-6-8-25(9-7-24)5-4-21-20(27)18-22-16-14-29-15(2)17(16)19(23-18)26-10-12-28-13-11-26/h14H,3-13H2,1-2H3,(H,21,27)
InChIKeyBZHINQTUVLDQFK-UHFFFAOYSA-N
MW434.64 g/mol
LogP1.92
Rot. Bonds6

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide (PubChem CID 53190284) has the molecular formula C20H30N6OS2 and a molecular weight of 434.64 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
PubChem CID53190284
Molecular FormulaC20H30N6OS2
Molecular Weight434.64 g/mol
Exact Mass434.19
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
SMILESCCN1CCN(CCNC(=O)c2nc(N3CCSCC3)c3c(C)scc3n2)CC1
InChIInChI=1S/C20H30N6OS2/c1-3-24-6-8-25(9-7-24)5-4-21-20(27)18-22-16-14-29-15(2)17(16)19(23-18)26-10-12-28-13-11-26/h14H,3-13H2,1-2H3,(H,21,27)
InChIKeyBZHINQTUVLDQFK-UHFFFAOYSA-N
XLogP1.92
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-N-(2-morpholin-4-ylethyl)-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190246
5-methyl-N-(2-pyridin-3-ylethyl)-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190261
N-[2-[cyclohexyl(methyl)amino]ethyl]-5-methyl-4-morpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190228
5-methyl-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190153
5-methyl-N-(2-methylphenyl)-4-pyrrolidin-1-ylthieno[3,4-d]pyrimidine-2-carboxamide
CID 53190129
N-(2-methoxyethyl)-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190934
5,7-dimethyl-N-(2-morpholin-4-ylethyl)-4-piperidin-1-ylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 53168200
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 106326607
N-[2-(N-ethylanilino)ethyl]-1-methyl-4-thiomorpholin-4-ylpyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181480
4-amino-5-methyl-N-(2-thiomorpholin-4-ylethyl)thiophene-2-carboxamide
CID 114173699
6-(ethylamino)-N-(2-thiomorpholin-4-ylethyl)pyrazine-2-carboxamide
CID 106327146

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide (CID 53190284) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide is CCN1CCN(CCNC(=O)c2nc(N3CCSCC3)c3c(C)scc3n2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is BZHINQTUVLDQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS2/c1-3-24-6-8-25(9-7-24)5-4-21-20(27)18-22-16-14-29-15(2)17(16)19(23-18)26-10-12-28-13-11-26/h14H,3-13H2,1-2H3,(H,21,27).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 434.64 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-methyl-4-thiomorpholin-4-ylthieno[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53190284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).