N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide

C24H16F2N8O2S2 — CID 57343868

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)cc2s1
InChIInChI=1S/C24H16F2N8O2S2/c1-12-32-16-6-4-13(9-18(16)37-12)38(35,36)34-17-7-5-15(25)21(19(17)26)33-23-14(3-2-8-27-23)20-22-24(30-10-28-20)31-11-29-22/h2-11,34H,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyJPSGNCLLQOXYGW-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.16
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 57343868) has the molecular formula C24H16F2N8O2S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
PubChem CID57343868
Molecular FormulaC24H16F2N8O2S2
Molecular Weight550.58 g/mol
Exact Mass550.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)cc2s1
InChIInChI=1S/C24H16F2N8O2S2/c1-12-32-16-6-4-13(9-18(16)37-12)38(35,36)34-17-7-5-15(25)21(19(17)26)33-23-14(3-2-8-27-23)20-22-24(30-10-28-20)31-11-29-22/h2-11,34H,1H3,(H,27,33)(H,28,29,30,31)
InChIKeyJPSGNCLLQOXYGW-UHFFFAOYSA-N
XLogP5.16
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide (CID 57343868) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)cc2s1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JPSGNCLLQOXYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N8O2S2/c1-12-32-16-6-4-13(9-18(16)37-12)38(35,36)34-17-7-5-15(25)21(19(17)26)33-23-14(3-2-8-27-23)20-22-24(30-10-28-20)31-11-29-22/h2-11,34H,1H3,(H,27,33)(H,28,29,30,31).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 550.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 57343868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).