N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

C21H16F2N8O2S2 — CID 57345096

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)s1
InChIInChI=1S/C21H16F2N8O2S2/c1-10-21(34-11(2)29-10)35(32,33)31-14-6-5-13(22)17(15(14)23)30-19-12(4-3-7-24-19)16-18-20(27-8-25-16)28-9-26-18/h3-9,31H,1-2H3,(H,24,30)(H,25,26,27,28)
InChIKeyNRXIQNZUPYHZJU-UHFFFAOYSA-N
MW514.54 g/mol
LogP4.31
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 57345096) has the molecular formula C21H16F2N8O2S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
PubChem CID57345096
Molecular FormulaC21H16F2N8O2S2
Molecular Weight514.54 g/mol
Exact Mass514.08
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)s1
InChIInChI=1S/C21H16F2N8O2S2/c1-10-21(34-11(2)29-10)35(32,33)31-14-6-5-13(22)17(15(14)23)30-19-12(4-3-7-24-19)16-18-20(27-8-25-16)28-9-26-18/h3-9,31H,1-2H3,(H,24,30)(H,25,26,27,28)
InChIKeyNRXIQNZUPYHZJU-UHFFFAOYSA-N
XLogP4.31
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.31
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]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide (CID 57345096) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is Cc1nc(C)c(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)s1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is NRXIQNZUPYHZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8O2S2/c1-10-21(34-11(2)29-10)35(32,33)31-14-6-5-13(22)17(15(14)23)30-19-12(4-3-7-24-19)16-18-20(27-8-25-16)28-9-26-18/h3-9,31H,1-2H3,(H,24,30)(H,25,26,27,28).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 514.54 g/mol, XLogP of 4.31, 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]-2,4-dimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 57345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).