5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C19H14BrClFN5O2S — CID 149136187

IUPAC5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(CS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H14BrClFN5O2S/c1-27-7-13(15-18(23)25-9-26-19(15)27)12-4-2-3-10(16(12)22)8-30(28,29)11-5-14(20)17(21)24-6-11/h2-7,9H,8H2,1H3,(H2,23,25,26)
InChIKeyREYJSPXCTBEMTC-UHFFFAOYSA-N
MW510.78 g/mol
LogP4.14
Rot. Bonds4

About 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 149136187) has the molecular formula C19H14BrClFN5O2S and a molecular weight of 510.78 g/mol. Its IUPAC name is 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID149136187
Molecular FormulaC19H14BrClFN5O2S
Molecular Weight510.78 g/mol
Exact Mass508.97
IUPAC Name5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(CS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21
InChIInChI=1S/C19H14BrClFN5O2S/c1-27-7-13(15-18(23)25-9-26-19(15)27)12-4-2-3-10(16(12)22)8-30(28,29)11-5-14(20)17(21)24-6-11/h2-7,9H,8H2,1H3,(H2,23,25,26)
InChIKeyREYJSPXCTBEMTC-UHFFFAOYSA-N
XLogP4.14
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
CID 170394818
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
CID 138743502
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
3-[2-fluoro-3-[(4-methoxy-3-methylphenyl)sulfonylmethyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 146756724
5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620870
1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620898
5-bromo-2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]pyridin-3-ol
CID 153152215
N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-methoxybenzenesulfonamide
CID 138707677
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 53469060
N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 170394806

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 149136187) is 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(-c2cccc(CS(=O)(=O)c3cnc(Cl)c(Br)c3)c2F)c2c(N)ncnc21.
What is the InChIKey of 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is REYJSPXCTBEMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFN5O2S/c1-27-7-13(15-18(23)25-9-26-19(15)27)12-4-2-3-10(16(12)22)8-30(28,29)11-5-14(20)17(21)24-6-11/h2-7,9H,8H2,1H3,(H2,23,25,26).
What are the key properties of 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 510.78 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 149136187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).