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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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).