N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

C27H22FN5O6S2 — CID 153289185

IUPACN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C27H22FN5O6S2/c1-16-10-12-18(13-11-16)41(38,39)32-15-20(19-6-4-8-22(26(19)32)33(34)35)25-17(2)14-29-27(31-25)30-21-7-5-9-23(24(21)28)40(3,36)37/h4-15H,1-3H3,(H,29,30,31)
InChIKeySSTSEKGSRXMDJH-UHFFFAOYSA-N
MW595.63 g/mol
LogP5.15
Rot. Bonds7

About N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine

N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (PubChem CID 153289185) has the molecular formula C27H22FN5O6S2 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
PubChem CID153289185
Molecular FormulaC27H22FN5O6S2
Molecular Weight595.63 g/mol
Exact Mass595.10
IUPAC NameN-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c3cccc([N+](=O)[O-])c32)cc1
InChIInChI=1S/C27H22FN5O6S2/c1-16-10-12-18(13-11-16)41(38,39)32-15-20(19-6-4-8-22(26(19)32)33(34)35)25-17(2)14-29-27(31-25)30-21-7-5-9-23(24(21)28)40(3,36)37/h4-15H,1-3H3,(H,29,30,31)
InChIKeySSTSEKGSRXMDJH-UHFFFAOYSA-N
XLogP5.15
TPSA154.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine (CID 153289185) is N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c3cccc([N+](=O)[O-])c32)cc1.
What is the InChIKey of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
The InChIKey is SSTSEKGSRXMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O6S2/c1-16-10-12-18(13-11-16)41(38,39)32-15-20(19-6-4-8-22(26(19)32)33(34)35)25-17(2)14-29-27(31-25)30-21-7-5-9-23(24(21)28)40(3,36)37/h4-15H,1-3H3,(H,29,30,31).
What are the key properties of N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine?
N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine has a molecular weight of 595.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-3-methylsulfonylphenyl)-5-methyl-4-[1-(4-methylphenyl)sulfonyl-7-nitroindol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 153289185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).