2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

C13H9BrClFN4O — CID 162767096

IUPAC2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2
InChIInChI=1S/C13H9BrClFN4O/c14-7-2-1-6(9(16)3-7)5-20-10(21)4-8-11(15)18-13(17)19-12(8)20/h1-3H,4-5H2,(H2,17,18,19)
InChIKeyMVBWLLFRJDEVHP-UHFFFAOYSA-N
MW371.60 g/mol
LogP2.70
Rot. Bonds2

About 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767096) has the molecular formula C13H9BrClFN4O and a molecular weight of 371.60 g/mol. Its IUPAC name is 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767096
Molecular FormulaC13H9BrClFN4O
Molecular Weight371.60 g/mol
Exact Mass369.96
IUPAC Name2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2
InChIInChI=1S/C13H9BrClFN4O/c14-7-2-1-6(9(16)3-7)5-20-10(21)4-8-11(15)18-13(17)19-12(8)20/h1-3H,4-5H2,(H2,17,18,19)
InChIKeyMVBWLLFRJDEVHP-UHFFFAOYSA-N
XLogP2.70
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
CID 155920144
2-amino-4-chloro-7-[(3,4-dichlorophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767109
2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767101
2-amino-4-chloro-7-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767113
4-amino-7-benzyl-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 90668083
7-(3-bromo-4-fluorophenyl)-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 139415019
2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767126
7-Acetyl-2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurin-8-one
CID 165147108
2-Amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-ethylpurin-8-one
CID 165147112
2-Amino-9-[(4-bromo-2-fluorophenyl)methyl]-7-butyl-6-chloropurin-8-one
CID 165147116
2-Amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-7-propanoylpurin-8-one
CID 165147117

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767096) is 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(Cl)c2c(n1)N(Cc1ccc(Br)cc1F)C(=O)C2.
What is the InChIKey of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MVBWLLFRJDEVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN4O/c14-7-2-1-6(9(16)3-7)5-20-10(21)4-8-11(15)18-13(17)19-12(8)20/h1-3H,4-5H2,(H2,17,18,19).
What are the key properties of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 371.60 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).