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

C19H23F3N6O4S — CID 11950328

IUPAC3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C19H23F3N6O4S/c1-2-11-9-12-15(28-7-5-27(6-8-28)13(29)10-19(20,21)22)24-17(25-16(12)33-11)26-18(32)23-4-3-14(30)31/h9H,2-8,10H2,1H3,(H,30,31)(H2,23,24,25,26,32)
InChIKeyBNUMOPVPBJTHOS-UHFFFAOYSA-N
MW488.49 g/mol
LogP2.45
Rot. Bonds7

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

3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 11950328) has the molecular formula C19H23F3N6O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID11950328
Molecular FormulaC19H23F3N6O4S
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C19H23F3N6O4S/c1-2-11-9-12-15(28-7-5-27(6-8-28)13(29)10-19(20,21)22)24-17(25-16(12)33-11)26-18(32)23-4-3-14(30)31/h9H,2-8,10H2,1H3,(H,30,31)(H2,23,24,25,26,32)
InChIKeyBNUMOPVPBJTHOS-UHFFFAOYSA-N
XLogP2.45
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.45
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-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 11950328) is 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is BNUMOPVPBJTHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O4S/c1-2-11-9-12-15(28-7-5-27(6-8-28)13(29)10-19(20,21)22)24-17(25-16(12)33-11)26-18(32)23-4-3-14(30)31/h9H,2-8,10H2,1H3,(H,30,31)(H2,23,24,25,26,32).
What are the key properties of 3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 488.49 g/mol, XLogP of 2.45, 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-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 11950328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).