5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

C₃₇H₃₃Br₂N₁₁O₅ — CID 158427876

About 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 158427876) has the molecular formula C₃₇H₃₃Br₂N₁₁O₅ and a molecular weight of 871.55 g/mol. Its IUPAC name is 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 158427876
• Molecular Formula: C₃₇H₃₃Br₂N₁₁O₅
• Molecular Weight: 871.55 g/mol
• Exact Mass: 869.10
• IUPAC Name: 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
• SMILES: COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
• InChI: InChI=1S/C21H21BrN6O2.C16H12BrN5O3/c1-30-15-8-13-10-23-9-12(13)7-14(15)26-19-16-17(22)18(27-20(16)25-11-24-19)21(29)28-5-3-2-4-6-28;1-25-10-3-8-5-18-4-7(8)2-9(10)21-14-11-12(17)13(16(23)24)22-15(11)20-6-19-14/h7-9,11H,2-6,10H2,1H3,(H2,24,25,26,27);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22)
• InChIKey: HBGYSNXZCXADJJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 207.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.55
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 158427876) is 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2.

What is the InChIKey of 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is HBGYSNXZCXADJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2.C16H12BrN5O3/c1-30-15-8-13-10-23-9-12(13)7-14(15)26-19-16-17(22)18(27-20(16)25-11-24-19)21(29)28-5-3-2-4-6-28;1-25-10-3-8-5-18-4-7(8)2-9(10)21-14-11-12(17)13(16(23)24)22-15(11)20-6-19-14/h7-9,11H,2-6,10H2,1H3,(H2,24,25,26,27);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22).

What are the key properties of 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?

5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 871.55 g/mol, XLogP of 7.13, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158427876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158427876 — identifiers, structure, computed properties (public domain)

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