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

C13H10BrN7O2 — CID 123617716

IUPAC4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-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)ncc1N
InChIInChI=1S/C13H10BrN7O2/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21)/b15-2+
InChIKeyJKTDKDMZVTYPKW-RSSMCMFDSA-N
MW376.17 g/mol
LogP2.14
Rot. Bonds4

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

4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123617716) has the molecular formula C13H10BrN7O2 and a molecular weight of 376.17 g/mol. Its IUPAC name is 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123617716
Molecular FormulaC13H10BrN7O2
Molecular Weight376.17 g/mol
Exact Mass375.01
IUPAC Name4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-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)ncc1N
InChIInChI=1S/C13H10BrN7O2/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21)/b15-2+
InChIKeyJKTDKDMZVTYPKW-RSSMCMFDSA-N
XLogP2.14
TPSA153.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
7-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 70696269
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
methyl 5-[(2-bromophenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899386
methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058
6-[[2-(3,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965086
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486
2-bromo-N-(2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 49766392
5-Bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 50990519
5-Bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 53412946
7H-pyrrolo(2,3-d)pyrimidine-4-carboxylic acid
CID 57415818

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123617716) is 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-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)ncc1N.
What is the InChIKey of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JKTDKDMZVTYPKW-RSSMCMFDSA-N. The full InChI is InChI=1S/C13H10BrN7O2/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21)/b15-2+.
What are the key properties of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 376.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123617716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).