N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide

C18H13BrClFN6O2S — CID 138743651

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C18H13BrClFN6O2S/c1-27-7-11(14-17(22)24-8-25-18(14)27)10-3-2-4-13(15(10)21)26-30(28,29)9-5-12(19)16(20)23-6-9/h2-8,26H,1H3,(H2,22,24,25)
InChIKeyLNGJDSMUOBXLGU-UHFFFAOYSA-N
MW511.76 g/mol
LogP3.97
Rot. Bonds4

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide (PubChem CID 138743651) has the molecular formula C18H13BrClFN6O2S and a molecular weight of 511.76 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide
PubChem CID138743651
Molecular FormulaC18H13BrClFN6O2S
Molecular Weight511.76 g/mol
Exact Mass509.97
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide
SMILESCn1cc(-c2cccc(NS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C18H13BrClFN6O2S/c1-27-7-11(14-17(22)24-8-25-18(14)27)10-3-2-4-13(15(10)21)26-30(28,29)9-5-12(19)16(20)23-6-9/h2-8,26H,1H3,(H2,22,24,25)
InChIKeyLNGJDSMUOBXLGU-UHFFFAOYSA-N
XLogP3.97
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide (CID 138743651) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide is Cn1cc(-c2cccc(NS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide?
The InChIKey is LNGJDSMUOBXLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN6O2S/c1-27-7-11(14-17(22)24-8-25-18(14)27)10-3-2-4-13(15(10)21)26-30(28,29)9-5-12(19)16(20)23-6-9/h2-8,26H,1H3,(H2,22,24,25).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide has a molecular weight of 511.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-bromo-6-chloropyridine-3-sulfonamide is sourced from PubChem (CID 138743651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).