N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

C30H29N7O7S — CID 10122033

IUPACN-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1
InChIInChI=1S/C30H29N7O7S/c1-40-22-19-33-30(34-20-22)43-17-16-42-29-25(44-24-12-7-6-11-23(24)41-2)26(35-28(36-29)27-31-14-8-15-32-27)37-45(38,39)18-13-21-9-4-3-5-10-21/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)
InChIKeyDAZOXLCENQFWSQ-UHFFFAOYSA-N
MW631.67 g/mol
LogP3.98
Rot. Bonds15

About N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide

N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (PubChem CID 10122033) has the molecular formula C30H29N7O7S and a molecular weight of 631.67 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
PubChem CID10122033
Molecular FormulaC30H29N7O7S
Molecular Weight631.67 g/mol
Exact Mass631.18
IUPAC NameN-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
SMILESCOc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1
InChIInChI=1S/C30H29N7O7S/c1-40-22-19-33-30(34-20-22)43-17-16-42-29-25(44-24-12-7-6-11-23(24)41-2)26(35-28(36-29)27-31-14-8-15-32-27)37-45(38,39)18-13-21-9-4-3-5-10-21/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)
InChIKeyDAZOXLCENQFWSQ-UHFFFAOYSA-N
XLogP3.98
TPSA169.66 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide (CID 10122033) is N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is COc1cnc(OCCOc2nc(-c3ncccn3)nc(NS(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)nc1.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
The InChIKey is DAZOXLCENQFWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O7S/c1-40-22-19-33-30(34-20-22)43-17-16-42-29-25(44-24-12-7-6-11-23(24)41-2)26(35-28(36-29)27-31-14-8-15-32-27)37-45(38,39)18-13-21-9-4-3-5-10-21/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37).
What are the key properties of N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide?
N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide has a molecular weight of 631.67 g/mol, XLogP of 3.98, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 10122033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).