1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

C18H18N4O2 — CID 110277679

IUPAC1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3c(-c4ccccc4)c[nH]c23)C1
InChIInChI=1S/C18H18N4O2/c23-18(24)13-7-4-8-22(10-13)17-16-15(20-11-21-17)14(9-19-16)12-5-2-1-3-6-12/h1-3,5-6,9,11,13,19H,4,7-8,10H2,(H,23,24)
InChIKeyHHBMLCYXXLGLBO-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.93
Rot. Bonds3

About 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 110277679) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID110277679
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncnc3c(-c4ccccc4)c[nH]c23)C1
InChIInChI=1S/C18H18N4O2/c23-18(24)13-7-4-8-22(10-13)17-16-15(20-11-21-17)14(9-19-16)12-5-2-1-3-6-12/h1-3,5-6,9,11,13,19H,4,7-8,10H2,(H,23,24)
InChIKeyHHBMLCYXXLGLBO-UHFFFAOYSA-N
XLogP2.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 110277679) is 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ncnc3c(-c4ccccc4)c[nH]c23)C1.
What is the InChIKey of 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is HHBMLCYXXLGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-18(24)13-7-4-8-22(10-13)17-16-15(20-11-21-17)14(9-19-16)12-5-2-1-3-6-12/h1-3,5-6,9,11,13,19H,4,7-8,10H2,(H,23,24).
What are the key properties of 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 110277679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).