4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C13H10BrN7O3 — CID 137094774

IUPAC4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)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(=O)[nH]c1N
InChIInChI=1S/C13H10BrN7O3/c14-7-6-10(17-3-18-11(6)20-8(7)13(23)24)19-5-1-4(2-15)9(16)21-12(5)22/h1-3,15H,(H,23,24)(H3,16,21,22)(H2,17,18,19,20)/b15-2+
InChIKeyLWZQRVYOQLMLBA-RSSMCMFDSA-N
MW392.17 g/mol
LogP1.43
Rot. Bonds4

About 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 137094774) has the molecular formula C13H10BrN7O3 and a molecular weight of 392.17 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID137094774
Molecular FormulaC13H10BrN7O3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Name4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)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(=O)[nH]c1N
InChIInChI=1S/C13H10BrN7O3/c14-7-6-10(17-3-18-11(6)20-8(7)13(23)24)19-5-1-4(2-15)9(16)21-12(5)22/h1-3,15H,(H,23,24)(H3,16,21,22)(H2,17,18,19,20)/b15-2+
InChIKeyLWZQRVYOQLMLBA-RSSMCMFDSA-N
XLogP1.43
TPSA173.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.17
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

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
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 144595046
[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 144594921
[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-2-methoxy-3-pyridinyl)amino]-5-bromo-N-[3-(dimethylamino)propyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 144771393
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-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
6-amino-5-methanimidoyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one;N-methyl-N-(3,3,3-trifluoropropyl)formamide
CID 144771340
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 123501168
4-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 144594945
[5-bromo-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 87057251

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 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) is 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)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(=O)[nH]c1N.
What is the InChIKey of 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LWZQRVYOQLMLBA-RSSMCMFDSA-N. The full InChI is InChI=1S/C13H10BrN7O3/c14-7-6-10(17-3-18-11(6)20-8(7)13(23)24)19-5-1-4(2-15)9(16)21-12(5)22/h1-3,15H,(H,23,24)(H3,16,21,22)(H2,17,18,19,20)/b15-2+.
What are the key properties of 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 392.17 g/mol, XLogP of 1.43, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-methanimidoyl-2-oxo-1H-pyridin-3-yl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 137094774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).