N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C13H11BrN4OS — CID 166371972

IUPACN-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCN(Cc1cscc1Br)C(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H11BrN4OS/c1-18(4-8-5-20-6-10(8)14)13(19)11-9-2-3-15-12(9)17-7-16-11/h2-3,5-7H,4H2,1H3,(H,15,16,17)
InChIKeyDRQCFYOPTIZDRG-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.05
Rot. Bonds3

About N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166371972) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID166371972
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC NameN-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCN(Cc1cscc1Br)C(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H11BrN4OS/c1-18(4-8-5-20-6-10(8)14)13(19)11-9-2-3-15-12(9)17-7-16-11/h2-3,5-7H,4H2,1H3,(H,15,16,17)
InChIKeyDRQCFYOPTIZDRG-UHFFFAOYSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 145324859
2-chloroethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 67204102
N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365569
N-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166244264
N-(2-carbamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166336925
3-methoxy-4-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]benzoic acid
CID 155962841
N-(2-phenylpentan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166365473
2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 76849423
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166244380
N-[(2-bromophenyl)methyl]-3-chloro-6-hydrazinyl-N-methylpyridine-2-carboxamide
CID 62247706

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166371972) is N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CN(Cc1cscc1Br)C(=O)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is DRQCFYOPTIZDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c1-18(4-8-5-20-6-10(8)14)13(19)11-9-2-3-15-12(9)17-7-16-11/h2-3,5-7H,4H2,1H3,(H,15,16,17).
What are the key properties of N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 351.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)methyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166371972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).