4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide

C27H26N6O5S — CID 10209308

IUPAC4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide
SMILESC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2cc(C(C)(C)C)ccn2)c1Oc1ccccc1OC
InChIInChI=1S/C27H26N6O5S/c1-6-16-37-26-22(38-20-11-8-7-10-19(20)36-5)23(31-25(32-26)24-29-13-9-14-30-24)33-39(34,35)21-17-18(12-15-28-21)27(2,3)4/h1,7-15,17H,16H2,2-5H3,(H,31,32,33)
InChIKeyZZGZSTLQVNKFAH-UHFFFAOYSA-N
MW546.61 g/mol
LogP4.24
Rot. Bonds9

About 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide (PubChem CID 10209308) has the molecular formula C27H26N6O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide
PubChem CID10209308
Molecular FormulaC27H26N6O5S
Molecular Weight546.61 g/mol
Exact Mass546.17
IUPAC Name4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide
SMILESC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2cc(C(C)(C)C)ccn2)c1Oc1ccccc1OC
InChIInChI=1S/C27H26N6O5S/c1-6-16-37-26-22(38-20-11-8-7-10-19(20)36-5)23(31-25(32-26)24-29-13-9-14-30-24)33-39(34,35)21-17-18(12-15-28-21)27(2,3)4/h1,7-15,17H,16H2,2-5H3,(H,31,32,33)
InChIKeyZZGZSTLQVNKFAH-UHFFFAOYSA-N
XLogP4.24
TPSA138.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-(3-phenylprop-2-ynoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 70244290
methyl 2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyacetate
CID 18327453
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
Bosentan potassium
CID 66744754
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-[4-[(3-methoxyphenyl)methoxy]but-2-ynoxy]-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 10233725
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
CID 18327376
4-tert-butyl-2,3,5,6-tetradeuterio-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 25207767
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 10282919
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 158312889
N-[6-(2-aminoethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-amino-2-methylpropan-2-yl)benzenesulfonamide
CID 143585416
4-tert-butyl-N-[2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 59253435
4-tert-butyl-N-[6-(1,1-dideuterio-2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 59818114

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide (CID 10209308) is 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide is C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2cc(C(C)(C)C)ccn2)c1Oc1ccccc1OC.
What is the InChIKey of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide?
The InChIKey is ZZGZSTLQVNKFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O5S/c1-6-16-37-26-22(38-20-11-8-7-10-19(20)36-5)23(31-25(32-26)24-29-13-9-14-30-24)33-39(34,35)21-17-18(12-15-28-21)27(2,3)4/h1,7-15,17H,16H2,2-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide?
4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide has a molecular weight of 546.61 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-pyrimidin-2-ylpyrimidin-4-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 10209308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).