6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C16H14BrN5O — CID 170638237

IUPAC6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(Br)nc32)c1C
InChIInChI=1S/C16H14BrN5O/c1-8-4-5-12(23-3)9(2)13(8)22-14(19)10(6-18)11-7-20-16(17)21-15(11)22/h4-5,7H,19H2,1-3H3
InChIKeyTWKCFDKGRFJRFQ-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.26
Rot. Bonds2

About 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170638237) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170638237
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(Br)nc32)c1C
InChIInChI=1S/C16H14BrN5O/c1-8-4-5-12(23-3)9(2)13(8)22-14(19)10(6-18)11-7-20-16(17)21-15(11)22/h4-5,7H,19H2,1-3H3
InChIKeyTWKCFDKGRFJRFQ-UHFFFAOYSA-N
XLogP3.26
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
CID 178110788
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 172625986
2-amino-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 168731126
2-amino-5-bromo-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 156869365
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
CID 172622058
11-amino-12-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-10-carbonitrile
CID 172622430
[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
CID 166773279
methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
CID 168731101
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
CID 178111136
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbaldehyde;methanamine
CID 171812009
2-amino-5-cyclopropyl-1-(3-methoxy-2,6-dimethylphenyl)-6-methyl-7-oxopyrrolo[2,3-c]pyridine-3-carbonitrile
CID 177163635

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170638237) is 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cnc(Br)nc32)c1C.
What is the InChIKey of 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is TWKCFDKGRFJRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-8-4-5-12(23-3)9(2)13(8)22-14(19)10(6-18)11-7-20-16(17)21-15(11)22/h4-5,7H,19H2,1-3H3.
What are the key properties of 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 372.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170638237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).