4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C14H11BrN6O — CID 144595038

IUPAC4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C=O)c(Br)c23)ccc1N
InChIInChI=1S/C14H11BrN6O/c15-12-10(5-22)21-14-11(12)13(18-6-19-14)20-8-1-2-9(17)7(3-8)4-16/h1-6,16H,17H2,(H2,18,19,20,21)/b16-4+
InChIKeyOVRGJTSQEYKKQN-AYSLTRBKSA-N
MW359.19 g/mol
LogP2.86
Rot. Bonds4

About 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 144595038) has the molecular formula C14H11BrN6O and a molecular weight of 359.19 g/mol. Its IUPAC name is 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID144595038
Molecular FormulaC14H11BrN6O
Molecular Weight359.19 g/mol
Exact Mass358.02
IUPAC Name4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C=O)c(Br)c23)ccc1N
InChIInChI=1S/C14H11BrN6O/c15-12-10(5-22)21-14-11(12)13(18-6-19-14)20-8-1-2-9(17)7(3-8)4-16/h1-6,16H,17H2,(H2,18,19,20,21)/b16-4+
InChIKeyOVRGJTSQEYKKQN-AYSLTRBKSA-N
XLogP2.86
TPSA120.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 131967725
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696
4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 137094774
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
CID 144695783
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 143181247

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 144595038) is 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C=O)c(Br)c23)ccc1N.
What is the InChIKey of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is OVRGJTSQEYKKQN-AYSLTRBKSA-N. The full InChI is InChI=1S/C14H11BrN6O/c15-12-10(5-22)21-14-11(12)13(18-6-19-14)20-8-1-2-9(17)7(3-8)4-16/h1-6,16H,17H2,(H2,18,19,20,21)/b16-4+.
What are the key properties of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 359.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 144595038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).