4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine

C26H19F2N5O6S2 — CID 150147640

IUPAC4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3cn(S(=O)(=O)Cc4ccccc4)c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C26H19F2N5O6S2/c1-40(36,37)22-12-6-10-20(23(22)28)30-26-29-13-19(27)24(31-26)18-14-32(25-17(18)9-5-11-21(25)33(34)35)41(38,39)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,29,30,31)
InChIKeyFEOYTBSCGFYEME-UHFFFAOYSA-N
MW599.60 g/mol
LogP4.81
Rot. Bonds8

About 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine

4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 150147640) has the molecular formula C26H19F2N5O6S2 and a molecular weight of 599.60 g/mol. Its IUPAC name is 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID150147640
Molecular FormulaC26H19F2N5O6S2
Molecular Weight599.60 g/mol
Exact Mass599.07
IUPAC Name4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3cn(S(=O)(=O)Cc4ccccc4)c4c([N+](=O)[O-])cccc34)n2)c1F
InChIInChI=1S/C26H19F2N5O6S2/c1-40(36,37)22-12-6-10-20(23(22)28)30-26-29-13-19(27)24(31-26)18-14-32(25-17(18)9-5-11-21(25)33(34)35)41(38,39)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,29,30,31)
InChIKeyFEOYTBSCGFYEME-UHFFFAOYSA-N
XLogP4.81
TPSA154.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)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 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine (CID 150147640) is 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine is CS(=O)(=O)c1cccc(Nc2ncc(F)c(-c3cn(S(=O)(=O)Cc4ccccc4)c4c([N+](=O)[O-])cccc34)n2)c1F.
What is the InChIKey of 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is FEOYTBSCGFYEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O6S2/c1-40(36,37)22-12-6-10-20(23(22)28)30-26-29-13-19(27)24(31-26)18-14-32(25-17(18)9-5-11-21(25)33(34)35)41(38,39)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,29,30,31).
What are the key properties of 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine?
4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 599.60 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylsulfonyl-7-nitroindol-3-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 150147640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).