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

C14H13BrClN5O — CID 11176519

IUPAC4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-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/C14H13BrClN5O/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/h3-5H,6H2,1-2H3,(H2,17,18,19)
InChIKeyZYKXLRKWHRHZCK-UHFFFAOYSA-N
MW382.65 g/mol
LogP2.73
Rot. Bonds2

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

4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11176519) has the molecular formula C14H13BrClN5O and a molecular weight of 382.65 g/mol. Its IUPAC name is 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11176519
Molecular FormulaC14H13BrClN5O
Molecular Weight382.65 g/mol
Exact Mass381.00
IUPAC Name4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-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/C14H13BrClN5O/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/h3-5H,6H2,1-2H3,(H2,17,18,19)
InChIKeyZYKXLRKWHRHZCK-UHFFFAOYSA-N
XLogP2.73
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 11176519) is 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-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-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZYKXLRKWHRHZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN5O/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/h3-5H,6H2,1-2H3,(H2,17,18,19).
What are the key properties of 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 382.65 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11176519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).