3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C20H28N6O4S — CID 45487800

IUPAC3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C20H28N6O4S/c1-4-13-11-14-16(25-7-9-26(10-8-25)18(29)12(2)3)22-19(23-17(14)31-13)24-20(30)21-6-5-15(27)28/h11-12H,4-10H2,1-3H3,(H,27,28)(H2,21,22,23,24,30)
InChIKeyIWTMMMCAJYIIMH-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.15
Rot. Bonds7

About 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487800) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487800
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C20H28N6O4S/c1-4-13-11-14-16(25-7-9-26(10-8-25)18(29)12(2)3)22-19(23-17(14)31-13)24-20(30)21-6-5-15(27)28/h11-12H,4-10H2,1-3H3,(H,27,28)(H2,21,22,23,24,30)
InChIKeyIWTMMMCAJYIIMH-UHFFFAOYSA-N
XLogP2.15
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487800) is 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)C(C)C)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is IWTMMMCAJYIIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-4-13-11-14-16(25-7-9-26(10-8-25)18(29)12(2)3)22-19(23-17(14)31-13)24-20(30)21-6-5-15(27)28/h11-12H,4-10H2,1-3H3,(H,27,28)(H2,21,22,23,24,30).
What are the key properties of 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 448.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).