3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid

C21H24N6O3 — CID 175439168

IUPAC3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid
SMILESO=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N6O3/c28-20(29)17(12-14-4-2-1-3-5-14)26-21(30)25-15-7-10-27(11-8-15)19-16-6-9-22-18(16)23-13-24-19/h1-6,9,13,15,17H,7-8,10-12H2,(H,28,29)(H,22,23,24)(H2,25,26,30)
InChIKeyAHJCDFNAADPGNX-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.92
Rot. Bonds6

About 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid

3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid (PubChem CID 175439168) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid
PubChem CID175439168
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid
SMILESO=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N6O3/c28-20(29)17(12-14-4-2-1-3-5-14)26-21(30)25-15-7-10-27(11-8-15)19-16-6-9-22-18(16)23-13-24-19/h1-6,9,13,15,17H,7-8,10-12H2,(H,28,29)(H,22,23,24)(H2,25,26,30)
InChIKeyAHJCDFNAADPGNX-UHFFFAOYSA-N
XLogP1.92
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid (CID 175439168) is 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid is O=C(NC1CCN(c2ncnc3[nH]ccc23)CC1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid?
The InChIKey is AHJCDFNAADPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-20(29)17(12-14-4-2-1-3-5-14)26-21(30)25-15-7-10-27(11-8-15)19-16-6-9-22-18(16)23-13-24-19/h1-6,9,13,15,17H,7-8,10-12H2,(H,28,29)(H,22,23,24)(H2,25,26,30).
What are the key properties of 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid?
3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 175439168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).