3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

C24H26F2N6O4S — CID 45487821

IUPAC3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C24H26F2N6O4S/c1-2-15-13-16-21(28-23(29-22(16)37-15)30-24(36)27-6-5-20(34)35)32-9-7-31(8-10-32)19(33)12-14-3-4-17(25)18(26)11-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,34,35)(H2,27,28,29,30,36)
InChIKeyZYXGOAKTZUEOTA-UHFFFAOYSA-N
MW532.57 g/mol
LogP3.02
Rot. Bonds8

About 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid

3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (PubChem CID 45487821) has the molecular formula C24H26F2N6O4S and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
PubChem CID45487821
Molecular FormulaC24H26F2N6O4S
Molecular Weight532.57 g/mol
Exact Mass532.17
IUPAC Name3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIInChI=1S/C24H26F2N6O4S/c1-2-15-13-16-21(28-23(29-22(16)37-15)30-24(36)27-6-5-20(34)35)32-9-7-31(8-10-32)19(33)12-14-3-4-17(25)18(26)11-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,34,35)(H2,27,28,29,30,36)
InChIKeyZYXGOAKTZUEOTA-UHFFFAOYSA-N
XLogP3.02
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid (CID 45487821) is 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is CCc1cc2c(N3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1.
What is the InChIKey of 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
The InChIKey is ZYXGOAKTZUEOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4S/c1-2-15-13-16-21(28-23(29-22(16)37-15)30-24(36)27-6-5-20(34)35)32-9-7-31(8-10-32)19(33)12-14-3-4-17(25)18(26)11-14/h3-4,11,13H,2,5-10,12H2,1H3,(H,34,35)(H2,27,28,29,30,36).
What are the key properties of 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid?
3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid has a molecular weight of 532.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 45487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).