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

C21H19F2N7O3S — CID 127047245

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOCC1
InChIInChI=1S/C21H19F2N7O3S/c22-14-3-4-15(30-34(31,32)12-5-8-33-9-6-12)16(23)18(14)29-20-13(2-1-7-24-20)17-19-21(27-10-25-17)28-11-26-19/h1-4,7,10-12,30H,5-6,8-9H2,(H,24,29)(H,25,26,27,28)
InChIKeySTVYRNAAKPYOJY-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.36
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide (PubChem CID 127047245) has the molecular formula C21H19F2N7O3S and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide
PubChem CID127047245
Molecular FormulaC21H19F2N7O3S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOCC1
InChIInChI=1S/C21H19F2N7O3S/c22-14-3-4-15(30-34(31,32)12-5-8-33-9-6-12)16(23)18(14)29-20-13(2-1-7-24-20)17-19-21(27-10-25-17)28-11-26-19/h1-4,7,10-12,30H,5-6,8-9H2,(H,24,29)(H,25,26,27,28)
InChIKeySTVYRNAAKPYOJY-UHFFFAOYSA-N
XLogP3.36
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]oxane-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide (CID 127047245) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOCC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide?
The InChIKey is STVYRNAAKPYOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3S/c22-14-3-4-15(30-34(31,32)12-5-8-33-9-6-12)16(23)18(14)29-20-13(2-1-7-24-20)17-19-21(27-10-25-17)28-11-26-19/h1-4,7,10-12,30H,5-6,8-9H2,(H,24,29)(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]oxane-4-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxane-4-sulfonamide has a molecular weight of 487.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]oxane-4-sulfonamide is sourced from PubChem (CID 127047245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).