6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C27H24N6O3S2 — CID 58101559

IUPAC6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H24N6O3S2/c1-2-38(35,36)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(34)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)37-26/h3-14,17H,2,15-16H2,1H3,(H,31,34)(H,28,30,33)
InChIKeyYQTQPCWMAIFZFY-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.91
Rot. Bonds9

About 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 58101559) has the molecular formula C27H24N6O3S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID58101559
Molecular FormulaC27H24N6O3S2
Molecular Weight544.66 g/mol
Exact Mass544.14
IUPAC Name6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCCS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C27H24N6O3S2/c1-2-38(35,36)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(34)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)37-26/h3-14,17H,2,15-16H2,1H3,(H,31,34)(H,28,30,33)
InChIKeyYQTQPCWMAIFZFY-UHFFFAOYSA-N
XLogP4.91
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 58101559) is 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CCS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is YQTQPCWMAIFZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S2/c1-2-38(35,36)16-15-28-23-17-22(30-24(33-23)18-9-4-3-5-10-18)25(34)31-20-12-7-6-11-19(20)26-32-21-13-8-14-29-27(21)37-26/h3-14,17H,2,15-16H2,1H3,(H,31,34)(H,28,30,33).
What are the key properties of 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58101559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).