5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

C19H13F2N5O4S — CID 146403861

IUPAC5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C19H13F2N5O4S/c1-31(29,30)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25)
InChIKeyQCTLXEOMKWPHPJ-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.96
Rot. Bonds5

About 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine

5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 146403861) has the molecular formula C19H13F2N5O4S and a molecular weight of 445.41 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
PubChem CID146403861
Molecular FormulaC19H13F2N5O4S
Molecular Weight445.41 g/mol
Exact Mass445.07
IUPAC Name5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C19H13F2N5O4S/c1-31(29,30)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25)
InChIKeyQCTLXEOMKWPHPJ-UHFFFAOYSA-N
XLogP3.96
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine (CID 146403861) is 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is CS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3c[nH]c4c([N+](=O)[O-])cccc34)n2)c1F.
What is the InChIKey of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is QCTLXEOMKWPHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O4S/c1-31(29,30)15-7-3-5-13(16(15)21)24-19-23-9-12(20)17(25-19)11-8-22-18-10(11)4-2-6-14(18)26(27)28/h2-9,22H,1H3,(H,23,24,25).
What are the key properties of 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine?
5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 445.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 146403861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).