4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine

C22H27N5 — CID 141316860

IUPAC4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(CN1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1)c1ccccc1
InChIInChI=1S/C22H27N5/c1-17(18-5-3-2-4-6-18)13-26-11-12-27(15-22(14-26)8-9-22)21-19-7-10-23-20(19)24-16-25-21/h2-7,10,16-17H,8-9,11-15H2,1H3,(H,23,24,25)
InChIKeyZFLMEMJYVWQGSX-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.66
Rot. Bonds4

About 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 141316860) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID141316860
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(CN1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1)c1ccccc1
InChIInChI=1S/C22H27N5/c1-17(18-5-3-2-4-6-18)13-26-11-12-27(15-22(14-26)8-9-22)21-19-7-10-23-20(19)24-16-25-21/h2-7,10,16-17H,8-9,11-15H2,1H3,(H,23,24,25)
InChIKeyZFLMEMJYVWQGSX-UHFFFAOYSA-N
XLogP3.66
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 141316860) is 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine is CC(CN1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1)c1ccccc1.
What is the InChIKey of 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ZFLMEMJYVWQGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-17(18-5-3-2-4-6-18)13-26-11-12-27(15-22(14-26)8-9-22)21-19-7-10-23-20(19)24-16-25-21/h2-7,10,16-17H,8-9,11-15H2,1H3,(H,23,24,25).
What are the key properties of 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 361.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141316860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).