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

C26H22N6O3S2 — CID 58101472

IUPAC6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H22N6O3S2/c1-37(34,35)15-14-27-22-16-21(29-23(32-22)17-8-3-2-4-9-17)24(33)30-19-11-6-5-10-18(19)25-31-20-12-7-13-28-26(20)36-25/h2-13,16H,14-15H2,1H3,(H,30,33)(H,27,29,32)
InChIKeyLRFVNECMALUONI-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.52
Rot. Bonds8

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

6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 58101472) has the molecular formula C26H22N6O3S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID58101472
Molecular FormulaC26H22N6O3S2
Molecular Weight530.64 g/mol
Exact Mass530.12
IUPAC Name6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H22N6O3S2/c1-37(34,35)15-14-27-22-16-21(29-23(32-22)17-8-3-2-4-9-17)24(33)30-19-11-6-5-10-18(19)25-31-20-12-7-13-28-26(20)36-25/h2-13,16H,14-15H2,1H3,(H,30,33)(H,27,29,32)
InChIKeyLRFVNECMALUONI-UHFFFAOYSA-N
XLogP4.52
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 58101472) is 6-(2-methylsulfonylethylamino)-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-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CS(=O)(=O)CCNc1cc(C(=O)Nc2ccccc2-c2nc3cccnc3s2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LRFVNECMALUONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3S2/c1-37(34,35)15-14-27-22-16-21(29-23(32-22)17-8-3-2-4-9-17)24(33)30-19-11-6-5-10-18(19)25-31-20-12-7-13-28-26(20)36-25/h2-13,16H,14-15H2,1H3,(H,30,33)(H,27,29,32).
What are the key properties of 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?
6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 530.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylethylamino)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58101472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).