2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide

C20H29N5O3S — CID 3237203

IUPAC2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O
InChIInChI=1S/C20H29N5O3S/c1-4-6-21-15(26)12-25-13-22-18-16(19(25)27)14(3)17(29-18)20(28)24-10-8-23(7-5-2)9-11-24/h13H,4-12H2,1-3H3,(H,21,26)
InChIKeyZXWQFALYEYROGG-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.46
Rot. Bonds7

About 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide

2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide (PubChem CID 3237203) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
PubChem CID3237203
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O
InChIInChI=1S/C20H29N5O3S/c1-4-6-21-15(26)12-25-13-22-18-16(19(25)27)14(3)17(29-18)20(28)24-10-8-23(7-5-2)9-11-24/h13H,4-12H2,1-3H3,(H,21,26)
InChIKeyZXWQFALYEYROGG-UHFFFAOYSA-N
XLogP1.46
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide?
The IUPAC name of 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide (CID 3237203) is 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1cnc2sc(C(=O)N3CCN(CCC)CC3)c(C)c2c1=O.
What is the InChIKey of 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide?
The InChIKey is ZXWQFALYEYROGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-4-6-21-15(26)12-25-13-22-18-16(19(25)27)14(3)17(29-18)20(28)24-10-8-23(7-5-2)9-11-24/h13H,4-12H2,1-3H3,(H,21,26).
What are the key properties of 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide?
2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide has a molecular weight of 419.55 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-oxo-6-(4-propylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide is sourced from PubChem (CID 3237203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).