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]-pyrrolidin-1-ylmethanone

C36H31Br2N11O5 — CID 158195488

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]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=1S/C20H19BrN6O2.C16H12BrN5O3/c1-29-14-7-12-9-22-8-11(12)6-13(14)25-18-15-16(21)17(26-19(15)24-10-23-18)20(28)27-4-2-3-5-27;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/h6-8,10H,2-5,9H2,1H3,(H2,23,24,25,26);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGAHFPQRRZBFJAF-UHFFFAOYSA-N
MW857.52 g/mol
LogP6.74
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]-pyrrolidin-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]-pyrrolidin-1-ylmethanone (PubChem CID 158195488) has the molecular formula C36H31Br2N11O5 and a molecular weight of 857.52 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]-pyrrolidin-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]-pyrrolidin-1-ylmethanone
PubChem CID158195488
Molecular FormulaC36H31Br2N11O5
Molecular Weight857.52 g/mol
Exact Mass855.09
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]-pyrrolidin-1-ylmethanone
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCC4)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=1S/C20H19BrN6O2.C16H12BrN5O3/c1-29-14-7-12-9-22-8-11(12)6-13(14)25-18-15-16(21)17(26-19(15)24-10-23-18)20(28)27-4-2-3-5-27;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/h6-8,10H,2-5,9H2,1H3,(H2,23,24,25,26);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyGAHFPQRRZBFJAF-UHFFFAOYSA-N
XLogP6.74
TPSA207.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.52
LogP ≤ 56.74
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]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-pyrrolidin-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]-pyrrolidin-1-ylmethanone (CID 158195488) 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]-pyrrolidin-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]-pyrrolidin-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]-pyrrolidin-1-ylmethanone is COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4CCCC4)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]-pyrrolidin-1-ylmethanone?
The InChIKey is GAHFPQRRZBFJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2.C16H12BrN5O3/c1-29-14-7-12-9-22-8-11(12)6-13(14)25-18-15-16(21)17(26-19(15)24-10-23-18)20(28)27-4-2-3-5-27;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/h6-8,10H,2-5,9H2,1H3,(H2,23,24,25,26);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]-pyrrolidin-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]-pyrrolidin-1-ylmethanone has a molecular weight of 857.52 g/mol, XLogP of 6.74, 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158195488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).