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

C34H29Br2N11O5 — CID 158516725

IUPAC5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N(C)C)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=1S/C18H17BrN6O2.C16H12BrN5O3/c1-25(2)18(26)15-14(19)13-16(21-8-22-17(13)24-15)23-11-4-9-6-20-7-10(9)5-12(11)27-3;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/h4-6,8H,7H2,1-3H3,(H2,21,22,23,24);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyHLSHBEUSUDUDDQ-UHFFFAOYSA-N
MW831.49 g/mol
LogP6.21
Rot. Bonds8

About 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 158516725) has the molecular formula C34H29Br2N11O5 and a molecular weight of 831.49 g/mol. Its IUPAC name is 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID158516725
Molecular FormulaC34H29Br2N11O5
Molecular Weight831.49 g/mol
Exact Mass829.07
IUPAC Name5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N(C)C)c(Br)c13)C=NC2.COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)O)c(Br)c13)C=NC2
InChIInChI=1S/C18H17BrN6O2.C16H12BrN5O3/c1-25(2)18(26)15-14(19)13-16(21-8-22-17(13)24-15)23-11-4-9-6-20-7-10(9)5-12(11)27-3;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/h4-6,8H,7H2,1-3H3,(H2,21,22,23,24);2-4,6H,5H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyHLSHBEUSUDUDDQ-UHFFFAOYSA-N
XLogP6.21
TPSA207.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid 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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 158516725) is 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N(C)C)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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HLSHBEUSUDUDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6O2.C16H12BrN5O3/c1-25(2)18(26)15-14(19)13-16(21-8-22-17(13)24-15)23-11-4-9-6-20-7-10(9)5-12(11)27-3;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/h4-6,8H,7H2,1-3H3,(H2,21,22,23,24);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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 831.49 g/mol, XLogP of 6.21, 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]-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 158516725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).