4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde

C13H9ClN4O — CID 90071787

IUPAC4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
SMILESNc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18)
InChIKeyKARDXOCYZPMGPF-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.67
Rot. Bonds2

About 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde

4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde (PubChem CID 90071787) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
PubChem CID90071787
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde
SMILESNc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1
InChIInChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18)
InChIKeyKARDXOCYZPMGPF-UHFFFAOYSA-N
XLogP2.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
2,4-Diamino-6-(3-Formylphenyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 118708722
4-Chloro-6-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 134149549
4-(1H-pyrrolo[2,3-b]pyridin-2-yl)benzamide
CID 172218490
4-amino-2-methyl-9H-pyrido[2,3-b]indole-3-carboxamide
CID 23035455
3-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
CID 78341182
6-chloro-N-[(4-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 135072036
4-Chloro-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 11983906
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2-fluorophenyl)methylamino]pyridine-3-carbaldehyde
CID 87612560
2-(4-chloro-3-fluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbaldehyde
CID 88854214
6-chloro-N-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 141423107

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The IUPAC name of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde (CID 90071787) is 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde.
What is the SMILES notation for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The canonical SMILES for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde is Nc1nc(Cl)c2cc(-c3ccc(C=O)cc3)[nH]c2n1.
What is the InChIKey of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
The InChIKey is KARDXOCYZPMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c14-11-9-5-10(16-12(9)18-13(15)17-11)8-3-1-7(6-19)2-4-8/h1-6H,(H3,15,16,17,18).
What are the key properties of 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde?
4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde has a molecular weight of 272.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzaldehyde is sourced from PubChem (CID 90071787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).