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

IUPAC5-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
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=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)
InChIKeyHBGYSNXZCXADJJ-UHFFFAOYSA-N
MW871.55 g/mol
LogP7.13
Rot. Bonds8

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 Name5-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 CID158427876
Molecular FormulaC37H33Br2N11O5
Molecular Weight871.55 g/mol
Exact Mass869.10
IUPAC Name5-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
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=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)
InChIKeyHBGYSNXZCXADJJ-UHFFFAOYSA-N
XLogP7.13
TPSA207.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.55
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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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).