2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde

C21H22ClN5O — CID 87091481

IUPAC2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
SMILESO=CC(c1ccccc1Cl)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C21H22ClN5O/c22-17-4-2-1-3-15(17)18(11-28)26-9-10-27(13-21(12-26)6-7-21)20-16-5-8-23-19(16)24-14-25-20/h1-5,8,11,14,18H,6-7,9-10,12-13H2,(H,23,24,25)
InChIKeyKMBAZFDWIBOHNJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.45
Rot. Bonds4

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

2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde (PubChem CID 87091481) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
PubChem CID87091481
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
SMILESO=CC(c1ccccc1Cl)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1
InChIInChI=1S/C21H22ClN5O/c22-17-4-2-1-3-15(17)18(11-28)26-9-10-27(13-21(12-26)6-7-21)20-16-5-8-23-19(16)24-14-25-20/h1-5,8,11,14,18H,6-7,9-10,12-13H2,(H,23,24,25)
InChIKeyKMBAZFDWIBOHNJ-UHFFFAOYSA-N
XLogP3.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.45
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-(4-tert-butylphenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde
CID 87091530
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
4-[5-(2-phenylpropyl)-5,8-diazaspiro[2.6]nonan-8-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141316860
pyridin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653851
4-(2,7-diazaspiro[4.4]nonan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 141448659
4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyridin-2-one
CID 66654021
pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 56645397
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 122559840
N-methyl-5-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyrrole-2-sulfonamide
CID 66653774
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
4-(1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 58293282

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?
The IUPAC name of 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde (CID 87091481) is 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?
The canonical SMILES for 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde is O=CC(c1ccccc1Cl)N1CCN(c2ncnc3[nH]ccc23)CC2(CC2)C1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?
The InChIKey is KMBAZFDWIBOHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-17-4-2-1-3-15(17)18(11-28)26-9-10-27(13-21(12-26)6-7-21)20-16-5-8-23-19(16)24-14-25-20/h1-5,8,11,14,18H,6-7,9-10,12-13H2,(H,23,24,25).
What are the key properties of 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde?
2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde has a molecular weight of 395.89 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]acetaldehyde is sourced from PubChem (CID 87091481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).