3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde

C20H14N4O2 — CID 58327778

IUPAC3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C20H14N4O2/c25-11-13-5-4-8-15(9-13)24-20-17-16(10-21-19(17)22-12-23-20)18(26)14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,24)
InChIKeyKDVVZLSVDOPAKT-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.74
Rot. Bonds5

About 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde

3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde (PubChem CID 58327778) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
PubChem CID58327778
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1
InChIInChI=1S/C20H14N4O2/c25-11-13-5-4-8-15(9-13)24-20-17-16(10-21-19(17)22-12-23-20)18(26)14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,24)
InChIKeyKDVVZLSVDOPAKT-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
2-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]butanediamide
CID 67251711
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 177257040
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 58327733
N-[3-[(5-benzoyl-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 58327692
3-(thieno[3,2-d]pyrimidin-4-ylamino)benzaldehyde
CID 167084503
N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2-chlorobenzenesulfonamide
CID 67219532

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde?
The IUPAC name of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde (CID 58327778) is 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde.
What is the SMILES notation for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde?
The canonical SMILES for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde is O=Cc1cccc(Nc2ncnc3[nH]cc(C(=O)c4ccccc4)c23)c1.
What is the InChIKey of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde?
The InChIKey is KDVVZLSVDOPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c25-11-13-5-4-8-15(9-13)24-20-17-16(10-21-19(17)22-12-23-20)18(26)14-6-2-1-3-7-14/h1-12H,(H2,21,22,23,24).
What are the key properties of 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde?
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde has a molecular weight of 342.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde is sourced from PubChem (CID 58327778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).