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

C13H10BrN7O2 — CID 123494264

IUPAC4-[(6-amino-5-methanimidoyl-3-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)cnc1N
InChIInChI=1S/C13H10BrN7O2/c14-8-7-11(18-4-19-12(7)21-9(8)13(22)23)20-6-1-5(2-15)10(16)17-3-6/h1-4,15H,(H2,16,17)(H,22,23)(H2,18,19,20,21)/b15-2+
InChIKeySMMYBLGFTRECMG-RSSMCMFDSA-N
MW376.17 g/mol
LogP2.14
Rot. Bonds4

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

4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123494264) has the molecular formula C13H10BrN7O2 and a molecular weight of 376.17 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123494264
Molecular FormulaC13H10BrN7O2
Molecular Weight376.17 g/mol
Exact Mass375.01
IUPAC Name4-[(6-amino-5-methanimidoyl-3-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)cnc1N
InChIInChI=1S/C13H10BrN7O2/c14-8-7-11(18-4-19-12(7)21-9(8)13(22)23)20-6-1-5(2-15)10(16)17-3-6/h1-4,15H,(H2,16,17)(H,22,23)(H2,18,19,20,21)/b15-2+
InChIKeySMMYBLGFTRECMG-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

7-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 70696269
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486
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
4-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 72207520
2-chloro-7H-pyrrolo(2,3-d)pyrimidine-4-carboxylic acid
CID 87272081
6-Methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436487
6-Phenyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436489
6-Benzyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436490
12-Methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436516

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123494264) is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(6-amino-5-methanimidoyl-3-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)cnc1N.
What is the InChIKey of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SMMYBLGFTRECMG-RSSMCMFDSA-N. The full InChI is InChI=1S/C13H10BrN7O2/c14-8-7-11(18-4-19-12(7)21-9(8)13(22)23)20-6-1-5(2-15)10(16)17-3-6/h1-4,15H,(H2,16,17)(H,22,23)(H2,18,19,20,21)/b15-2+.
What are the key properties of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[(6-amino-5-methanimidoyl-3-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-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).