2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde

C17H17N5O2 — CID 175295136

IUPAC2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde
SMILESO=CC1Nc2nc(-c3ccccc3)ncc2N1C(=O)N1CCCC1
InChIInChI=1S/C17H17N5O2/c23-11-14-19-16-13(22(14)17(24)21-8-4-5-9-21)10-18-15(20-16)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,18,19,20)
InChIKeyXQKWUNWSYHSONU-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.12
Rot. Bonds2

About 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde

2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde (PubChem CID 175295136) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde
PubChem CID175295136
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde
SMILESO=CC1Nc2nc(-c3ccccc3)ncc2N1C(=O)N1CCCC1
InChIInChI=1S/C17H17N5O2/c23-11-14-19-16-13(22(14)17(24)21-8-4-5-9-21)10-18-15(20-16)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,18,19,20)
InChIKeyXQKWUNWSYHSONU-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782783
7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde
CID 174656074
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
3-(4-methyl-2-phenylpyrimidin-5-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 68716684
[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 131931943
(4-methyl-2-phenylpyrimidin-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856145
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
[4-(2-methylphenoxy)-2-phenylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42670223
cyclopropyl-[3-[4-(2-phenylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 56537293
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116358
cyclopropyl-[3-[4-(2-phenylpyrimidin-5-yl)-3H-pyrrol-2-yl]piperidin-1-yl]methanone
CID 160545765
3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde?
The IUPAC name of 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde (CID 175295136) is 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde?
The canonical SMILES for 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde is O=CC1Nc2nc(-c3ccccc3)ncc2N1C(=O)N1CCCC1.
What is the InChIKey of 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde?
The InChIKey is XQKWUNWSYHSONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-11-14-19-16-13(22(14)17(24)21-8-4-5-9-21)10-18-15(20-16)12-6-2-1-3-7-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,18,19,20).
What are the key properties of 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde?
2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde has a molecular weight of 323.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 175295136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).