5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C13H8BrN7O2 — CID 87056535

IUPAC5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c2ncnc(Nc3cc4cn[nH]c4cn3)c2c1Br
InChIInChI=1S/C13H8BrN7O2/c14-9-8-11(16-4-17-12(8)20-10(9)13(22)23)19-7-1-5-2-18-21-6(5)3-15-7/h1-4H,(H,18,21)(H,22,23)(H2,15,16,17,19,20)
InChIKeyUPXVSMKGIBNBFA-UHFFFAOYSA-N
MW374.16 g/mol
LogP2.43
Rot. Bonds3

About 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 87056535) has the molecular formula C13H8BrN7O2 and a molecular weight of 374.16 g/mol. Its IUPAC name is 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID87056535
Molecular FormulaC13H8BrN7O2
Molecular Weight374.16 g/mol
Exact Mass372.99
IUPAC Name5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1[nH]c2ncnc(Nc3cc4cn[nH]c4cn3)c2c1Br
InChIInChI=1S/C13H8BrN7O2/c14-9-8-11(16-4-17-12(8)20-10(9)13(22)23)19-7-1-5-2-18-21-6(5)3-15-7/h1-4H,(H,18,21)(H,22,23)(H2,15,16,17,19,20)
InChIKeyUPXVSMKGIBNBFA-UHFFFAOYSA-N
XLogP2.43
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 87056535) is 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1[nH]c2ncnc(Nc3cc4cn[nH]c4cn3)c2c1Br.
What is the InChIKey of 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is UPXVSMKGIBNBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN7O2/c14-9-8-11(16-4-17-12(8)20-10(9)13(22)23)19-7-1-5-2-18-21-6(5)3-15-7/h1-4H,(H,18,21)(H,22,23)(H2,15,16,17,19,20).
What are the key properties of 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 374.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 87056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).