4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C14H14BrClN5O+ — CID 58742196

IUPAC4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c[n+](O)c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C14H14BrClN5O/c1-7-5-21(22)10(8(2)11(7)16)6-20-4-3-9-12(15)18-14(17)19-13(9)20/h3-5,22H,6H2,1-2H3,(H2,17,18,19)/q+1
InChIKeyYPLDMJTXPBIGJI-UHFFFAOYSA-N
MW383.66 g/mol
LogP2.62
Rot. Bonds2

About 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 58742196) has the molecular formula C14H14BrClN5O+ and a molecular weight of 383.66 g/mol. Its IUPAC name is 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID58742196
Molecular FormulaC14H14BrClN5O+
Molecular Weight383.66 g/mol
Exact Mass382.01
IUPAC Name4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1c[n+](O)c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C14H14BrClN5O/c1-7-5-21(22)10(8(2)11(7)16)6-20-4-3-9-12(15)18-14(17)19-13(9)20/h3-5,22H,6H2,1-2H3,(H2,17,18,19)/q+1
InChIKeyYPLDMJTXPBIGJI-UHFFFAOYSA-N
XLogP2.62
TPSA80.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 11234878
7-[(4-amino-5-methoxy-6-methyl-3-pyridinyl)methyl]-4-bromopyrrolo[2,3-d]pyrimidin-2-amine
CID 143021125
4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 11325088
4-chloro-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 16667051
4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 58762827
2-amino-6-chloro-9-[(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-7-(2-pyrrol-1-ylethyl)purin-8-one
CID 59002313
CID 89371651
CID 89371651
N-[4-chloro-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]-5-iodopyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 58742182
7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 89371795
7-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-propylpyrrolo[2,3-d]pyrimidin-2-amine
CID 89371688
6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 58742158
6-chloro-9-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 16736528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 58742196) is 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is Cc1c[n+](O)c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Cl.
What is the InChIKey of 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YPLDMJTXPBIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN5O/c1-7-5-21(22)10(8(2)11(7)16)6-20-4-3-9-12(15)18-14(17)19-13(9)20/h3-5,22H,6H2,1-2H3,(H2,17,18,19)/q+1.
What are the key properties of 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 383.66 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[(4-chloro-1-hydroxy-3,5-dimethylpyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58742196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).