(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide

C27H22BrN7O4S2 — CID 10283091

IUPAC(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C\c3cccs3)nc(-c3ncccn3)nc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C27H22BrN7O4S2/c1-18-5-7-19(8-6-18)22-23(35-41(36,37)15-9-21-4-2-14-40-21)33-25(24-29-10-3-11-30-24)34-26(22)38-12-13-39-27-31-16-20(28)17-32-27/h2-11,14-17H,12-13H2,1H3,(H,33,34,35)/b15-9-
InChIKeyPOTASDJOXIWVMW-DHDCSXOGSA-N
MW652.56 g/mol
LogP5.39
Rot. Bonds11

About (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide

(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide (PubChem CID 10283091) has the molecular formula C27H22BrN7O4S2 and a molecular weight of 652.56 g/mol. Its IUPAC name is (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide.

Molecular Properties

Compound Name(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
PubChem CID10283091
Molecular FormulaC27H22BrN7O4S2
Molecular Weight652.56 g/mol
Exact Mass651.04
IUPAC Name(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C\c3cccs3)nc(-c3ncccn3)nc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C27H22BrN7O4S2/c1-18-5-7-19(8-6-18)22-23(35-41(36,37)15-9-21-4-2-14-40-21)33-25(24-29-10-3-11-30-24)34-26(22)38-12-13-39-27-31-16-20(28)17-32-27/h2-11,14-17H,12-13H2,1H3,(H,33,34,35)/b15-9-
InChIKeyPOTASDJOXIWVMW-DHDCSXOGSA-N
XLogP5.39
TPSA141.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The IUPAC name of (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide (CID 10283091) is (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide.
What is the SMILES notation for (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The canonical SMILES for (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)/C=C\c3cccs3)nc(-c3ncccn3)nc2OCCOc2ncc(Br)cn2)cc1.
What is the InChIKey of (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The InChIKey is POTASDJOXIWVMW-DHDCSXOGSA-N. The full InChI is InChI=1S/C27H22BrN7O4S2/c1-18-5-7-19(8-6-18)22-23(35-41(36,37)15-9-21-4-2-14-40-21)33-25(24-29-10-3-11-30-24)34-26(22)38-12-13-39-27-31-16-20(28)17-32-27/h2-11,14-17H,12-13H2,1H3,(H,33,34,35)/b15-9-.
What are the key properties of (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide has a molecular weight of 652.56 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide is sourced from PubChem (CID 10283091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).