2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C14H10N6O — CID 118708722

IUPAC2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N)c12
InChIInChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
InChIKeyGUABVUFADFGUJA-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.47
Rot. Bonds2

About 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 118708722) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID118708722
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N)c12
InChIInChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)
InChIKeyGUABVUFADFGUJA-UHFFFAOYSA-N
XLogP1.47
TPSA134.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-(3-Formylphenyl)-4-(Pyrrolidin-1-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 118708947
2-amino-6-(3-formylphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135884569
2-amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 10425064
(4-amino-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-phenylmethanone
CID 73294489
4-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137632102
3-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137648275
2-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137650911
3-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)benzaldehyde
CID 78341182
3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
CID 86580346
3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
CID 86580353
4-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 84152370
4-(3-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 84152371

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 118708722) is 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N)c12.
What is the InChIKey of 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is GUABVUFADFGUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20).
What are the key properties of 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 278.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118708722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).