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

C75H78Br4Cl3N25O9 — CID 157329359

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

2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 157329359) has the molecular formula C75H78Br4Cl3N25O9 and a molecular weight of 1899.59 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 157329359
• Molecular Formula: C75H78Br4Cl3N25O9
• Molecular Weight: 1899.59 g/mol
• Exact Mass: 1893.22
• IUPAC Name: 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1c(C)c[n+]([O-])c(Cn2cc(CCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2ccc3c(Cl)nc(N)nc32)c1C.Cc1c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Br.Cc1c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Cl
• InChI: InChI=1S/C17H20ClN5O3.C15H16BrN5O2.C15H16ClN5O2.C14H13Br2N5O.C14H13BrClN5O/c1-9-6-23(25)12(10(2)14(9)26-3)8-22-7-11(4-5-24)13-15(18)20-17(19)21-16(13)22;2*1-8-6-21(22)11(9(2)12(8)23-3)7-20-5-4-10-13(16)18-15(17)19-14(10)20;1-7-5-21(22)10(8(2)11(7)15)6-20-4-3-9-12(16)18-14(17)19-13(9)20;1-7-5-21(22)10(8(2)11(7)16)6-20-4-3-9-12(15)18-14(17)19-13(9)20/h6-7,24H,4-5,8H2,1-3H3,(H2,19,20,21);2*4-6H,7H2,1-3H3,(H2,17,18,19);2*3-5H,6H2,1-2H3,(H2,17,18,19)
• InChIKey: BFCJYBZTSQWFOD-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 466.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1899.59
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 157329359) is 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)c[n+]([O-])c(Cn2cc(CCO)c3c(Cl)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c1C.COc1c(C)c[n+]([O-])c(Cn2ccc3c(Cl)nc(N)nc32)c1C.Cc1c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Br.Cc1c[n+]([O-])c(Cn2ccc3c(Br)nc(N)nc32)c(C)c1Cl.

What is the InChIKey of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is BFCJYBZTSQWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3.C15H16BrN5O2.C15H16ClN5O2.C14H13Br2N5O.C14H13BrClN5O/c1-9-6-23(25)12(10(2)14(9)26-3)8-22-7-11(4-5-24)13-15(18)20-17(19)21-16(13)22;2*1-8-6-21(22)11(9(2)12(8)23-3)7-20-5-4-10-13(16)18-15(17)19-14(10)20;1-7-5-21(22)10(8(2)11(7)15)6-20-4-3-9-12(16)18-14(17)19-13(9)20;1-7-5-21(22)10(8(2)11(7)16)6-20-4-3-9-12(15)18-14(17)19-13(9)20/h6-7,24H,4-5,8H2,1-3H3,(H2,19,20,21);2*4-6H,7H2,1-3H3,(H2,17,18,19);2*3-5H,6H2,1-2H3,(H2,17,18,19).

What are the key properties of 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1899.59 g/mol, XLogP of 11.13, 15 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]ethanol;4-bromo-7-[(4-bromo-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;4-bromo-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-7-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 157329359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).