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

C24H28N6O4S — CID 45487789

IUPAC3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C24H28N6O4S/c1-2-17-15-18-21(26-23(27-22(18)35-17)28-24(34)25-9-8-20(32)33)30-12-10-29(11-13-30)19(31)14-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,32,33)(H2,25,26,27,28,34)
InChIKeyDVIDHYLSGUCRCN-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.74
Rot. Bonds8

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

3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487789) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487789
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C24H28N6O4S/c1-2-17-15-18-21(26-23(27-22(18)35-17)28-24(34)25-9-8-20(32)33)30-12-10-29(11-13-30)19(31)14-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,32,33)(H2,25,26,27,28,34)
InChIKeyDVIDHYLSGUCRCN-UHFFFAOYSA-N
XLogP2.74
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid 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 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487789) is 3-[[6-ethyl-4-[4-(2-phenylacetyl)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-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is DVIDHYLSGUCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-2-17-15-18-21(26-23(27-22(18)35-17)28-24(34)25-9-8-20(32)33)30-12-10-29(11-13-30)19(31)14-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,32,33)(H2,25,26,27,28,34).
What are the key properties of 3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 496.59 g/mol, XLogP of 2.74, 8 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-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).