N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

C28H25ClN6O4S2 — CID 118025152

IUPACN-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
SMILESNc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C28H25ClN6O4S2/c29-25-16-31-28(32-20-14-15-34(17-20)40(36,37)22-12-10-19(30)11-13-22)33-27(25)24-18-35(26-9-5-4-8-23(24)26)41(38,39)21-6-2-1-3-7-21/h1-13,16,18,20H,14-15,17,30H2,(H,31,32,33)
InChIKeyQOLFRIGZCGBDIR-UHFFFAOYSA-N
MW609.13 g/mol
LogP4.45
Rot. Bonds7

About N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine

N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 118025152) has the molecular formula C28H25ClN6O4S2 and a molecular weight of 609.13 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
PubChem CID118025152
Molecular FormulaC28H25ClN6O4S2
Molecular Weight609.13 g/mol
Exact Mass608.11
IUPAC NameN-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
SMILESNc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C28H25ClN6O4S2/c29-25-16-31-28(32-20-14-15-34(17-20)40(36,37)22-12-10-19(30)11-13-22)33-27(25)24-18-35(26-9-5-4-8-23(24)26)41(38,39)21-6-2-1-3-7-21/h1-13,16,18,20H,14-15,17,30H2,(H,31,32,33)
InChIKeyQOLFRIGZCGBDIR-UHFFFAOYSA-N
XLogP4.45
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.13
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 118025152) is N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The InChIKey is QOLFRIGZCGBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4S2/c29-25-16-31-28(32-20-14-15-34(17-20)40(36,37)22-12-10-19(30)11-13-22)33-27(25)24-18-35(26-9-5-4-8-23(24)26)41(38,39)21-6-2-1-3-7-21/h1-13,16,18,20H,14-15,17,30H2,(H,31,32,33).
What are the key properties of N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 609.13 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 118025152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).