N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide

C29H26BrN7O6S — CID 10283369

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccn2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C29H26BrN7O6S/c1-40-23-7-2-3-8-24(23)43-25-27(37-44(38,39)17-11-22-6-4-5-12-32-22)35-26(20-9-13-31-14-10-20)36-28(25)41-15-16-42-29-33-18-21(30)19-34-29/h2-10,12-14,18-19H,11,15-17H2,1H3,(H,35,36,37)
InChIKeyULMBSZNPLCEURN-UHFFFAOYSA-N
MW680.54 g/mol
LogP4.73
Rot. Bonds14

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide (PubChem CID 10283369) has the molecular formula C29H26BrN7O6S and a molecular weight of 680.54 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide
PubChem CID10283369
Molecular FormulaC29H26BrN7O6S
Molecular Weight680.54 g/mol
Exact Mass679.08
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccn2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1
InChIInChI=1S/C29H26BrN7O6S/c1-40-23-7-2-3-8-24(23)43-25-27(37-44(38,39)17-11-22-6-4-5-12-32-22)35-26(20-9-13-31-14-10-20)36-28(25)41-15-16-42-29-33-18-21(30)19-34-29/h2-10,12-14,18-19H,11,15-17H2,1H3,(H,35,36,37)
InChIKeyULMBSZNPLCEURN-UHFFFAOYSA-N
XLogP4.73
TPSA160.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide (CID 10283369) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccn2)nc(-c2ccncc2)nc1OCCOc1ncc(Br)cn1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide?
The InChIKey is ULMBSZNPLCEURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN7O6S/c1-40-23-7-2-3-8-24(23)43-25-27(37-44(38,39)17-11-22-6-4-5-12-32-22)35-26(20-9-13-31-14-10-20)36-28(25)41-15-16-42-29-33-18-21(30)19-34-29/h2-10,12-14,18-19H,11,15-17H2,1H3,(H,35,36,37).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide has a molecular weight of 680.54 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-2-pyridin-2-ylethanesulfonamide is sourced from PubChem (CID 10283369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).