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

C14H12BrN7O3 — CID 123941164

IUPAC4-[(6-amino-5-methanimidoyl-2-methoxy-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)c(OC)nc1N
InChIInChI=1S/C14H12BrN7O3/c1-25-13-6(2-5(3-16)10(17)22-13)20-11-7-8(15)9(14(23)24)21-12(7)19-4-18-11/h2-4,16H,1H3,(H2,17,22)(H,23,24)(H2,18,19,20,21)/b16-3+
InChIKeyDJBOMIDJKIUGHT-HQYXKAPLSA-N
MW406.20 g/mol
LogP2.15
Rot. Bonds5

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

4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 123941164) has the molecular formula C14H12BrN7O3 and a molecular weight of 406.20 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID123941164
Molecular FormulaC14H12BrN7O3
Molecular Weight406.20 g/mol
Exact Mass405.02
IUPAC Name4-[(6-amino-5-methanimidoyl-2-methoxy-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)c(OC)nc1N
InChIInChI=1S/C14H12BrN7O3/c1-25-13-6(2-5(3-16)10(17)22-13)20-11-7-8(15)9(14(23)24)21-12(7)19-4-18-11/h2-4,16H,1H3,(H2,17,22)(H,23,24)(H2,18,19,20,21)/b16-3+
InChIKeyDJBOMIDJKIUGHT-HQYXKAPLSA-N
XLogP2.15
TPSA162.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 123941164) is 4-[(6-amino-5-methanimidoyl-2-methoxy-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-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(6-amino-5-methanimidoyl-2-methoxy-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)c(OC)nc1N.
What is the InChIKey of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DJBOMIDJKIUGHT-HQYXKAPLSA-N. The full InChI is InChI=1S/C14H12BrN7O3/c1-25-13-6(2-5(3-16)10(17)22-13)20-11-7-8(15)9(14(23)24)21-12(7)19-4-18-11/h2-4,16H,1H3,(H2,17,22)(H,23,24)(H2,18,19,20,21)/b16-3+.
What are the key properties of 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 406.20 g/mol, XLogP of 2.15, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methanimidoyl-2-methoxy-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123941164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).