N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide

C23H16F2N6O2S2 — CID 172875457

IUPACN-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2cc(F)ccc2F)cccc1-c1nc2cc(-c3cnc(N)nc3)cnc2s1
InChIInChI=1S/C23H16F2N6O2S2/c1-12-16(3-2-4-18(12)31-35(32,33)20-8-15(24)5-6-17(20)25)21-30-19-7-13(9-27-22(19)34-21)14-10-28-23(26)29-11-14/h2-11,31H,1H3,(H2,26,28,29)
InChIKeyRJXKTVLFILQDJY-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.78
Rot. Bonds5

About N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide

N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 172875457) has the molecular formula C23H16F2N6O2S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide
PubChem CID172875457
Molecular FormulaC23H16F2N6O2S2
Molecular Weight510.55 g/mol
Exact Mass510.07
IUPAC NameN-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2cc(F)ccc2F)cccc1-c1nc2cc(-c3cnc(N)nc3)cnc2s1
InChIInChI=1S/C23H16F2N6O2S2/c1-12-16(3-2-4-18(12)31-35(32,33)20-8-15(24)5-6-17(20)25)21-30-19-7-13(9-27-22(19)34-21)14-10-28-23(26)29-11-14/h2-11,31H,1H3,(H2,26,28,29)
InChIKeyRJXKTVLFILQDJY-UHFFFAOYSA-N
XLogP4.78
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,4,5-trimethyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16806801
N-[3-[4-amino-2-(2-amino-4-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 156677344
2-methyl-N-[2-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-5-nitrobenzenesulfonamide
CID 40998598
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 141471209
N-(2-chlorophenyl)-2,5-difluorobenzenesulfonamide
CID 9234601
2,5-difluoro-N-(2-hydroxyphenyl)benzenesulfonamide
CID 43090875
[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl] carbamate
CID 174629530
N-(5-amino-2-methoxyphenyl)-2,5-difluorobenzenesulfonamide
CID 43344398
5-amino-N-(3-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 107624395
N-[5-(2,3-difluorophenyl)-2-pyridinyl]-5-fluoro-2-methylbenzenesulfonamide
CID 69069595
N-[3-[4-(2-amino-4-pyridinyl)-1-ethylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 56653051

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide (CID 172875457) is N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide is Cc1c(NS(=O)(=O)c2cc(F)ccc2F)cccc1-c1nc2cc(-c3cnc(N)nc3)cnc2s1.
What is the InChIKey of N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is RJXKTVLFILQDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O2S2/c1-12-16(3-2-4-18(12)31-35(32,33)20-8-15(24)5-6-17(20)25)21-30-19-7-13(9-27-22(19)34-21)14-10-28-23(26)29-11-14/h2-11,31H,1H3,(H2,26,28,29).
What are the key properties of N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 510.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-aminopyrimidin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-methylphenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 172875457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).