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

C14H11BrN6O2 — CID 144595046

IUPAC4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ccc1N
InChIInChI=1S/C14H11BrN6O2/c15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-2-8(17)6(3-7)4-16/h1-5,16H,17H2,(H,22,23)(H2,18,19,20,21)/b16-4+
InChIKeyPLKQDXUWPDZVOE-AYSLTRBKSA-N
MW375.19 g/mol
LogP2.74
Rot. Bonds4

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

4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 144595046) has the molecular formula C14H11BrN6O2 and a molecular weight of 375.19 g/mol. Its IUPAC name is 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID144595046
Molecular FormulaC14H11BrN6O2
Molecular Weight375.19 g/mol
Exact Mass374.01
IUPAC Name4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILES[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ccc1N
InChIInChI=1S/C14H11BrN6O2/c15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-2-8(17)6(3-7)4-16/h1-5,16H,17H2,(H,22,23)(H2,18,19,20,21)/b16-4+
InChIKeyPLKQDXUWPDZVOE-AYSLTRBKSA-N
XLogP2.74
TPSA140.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-carbaldehyde
CID 144595038
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-(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-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 144594941
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771446
6-amino-3-[[5-bromo-6-(morpholine-4-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-methanimidoyl-1H-pyridin-2-one
CID 144771349
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 131967725
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
4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771393
[4-[4-(4-amino-3-methanimidoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone
CID 143181565
ethyl 3-[7-(4-amino-3-methanimidoylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]propanoate
CID 144695783

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 144595046) is 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is [H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ccc1N.
What is the InChIKey of 4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PLKQDXUWPDZVOE-AYSLTRBKSA-N. The full InChI is InChI=1S/C14H11BrN6O2/c15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-2-8(17)6(3-7)4-16/h1-5,16H,17H2,(H,22,23)(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-carboxylic acid?
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 375.19 g/mol, XLogP of 2.74, 4 rotatable bonds, 5 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-carboxylic acid is sourced from PubChem (CID 144595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).