4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

C21H24N4O2 — CID 56875949

IUPAC4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H24N4O2/c26-20(27)21(9-4-7-16-5-2-1-3-6-16)10-13-25(14-11-21)19-17-8-12-22-18(17)23-15-24-19/h1-3,5-6,8,12,15H,4,7,9-11,13-14H2,(H,26,27)(H,22,23,24)
InChIKeyJFFDNAZKJDUZIE-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.65
Rot. Bonds6

About 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 56875949) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID56875949
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H24N4O2/c26-20(27)21(9-4-7-16-5-2-1-3-6-16)10-13-25(14-11-21)19-17-8-12-22-18(17)23-15-24-19/h1-3,5-6,8,12,15H,4,7,9-11,13-14H2,(H,26,27)(H,22,23,24)
InChIKeyJFFDNAZKJDUZIE-UHFFFAOYSA-N
XLogP3.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 56875949) is 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is O=C(O)C1(CCCc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is JFFDNAZKJDUZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20(27)21(9-4-7-16-5-2-1-3-6-16)10-13-25(14-11-21)19-17-8-12-22-18(17)23-15-24-19/h1-3,5-6,8,12,15H,4,7,9-11,13-14H2,(H,26,27)(H,22,23,24).
What are the key properties of 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid?
4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56875949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).