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

C20H17F2N7O3S — CID 127047244

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOC1
InChIInChI=1S/C20H17F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29H,5,7-8H2,(H,23,28)(H,24,25,26,27)
InChIKeyFVFZJRXMBNFYKM-UHFFFAOYSA-N
MW473.47 g/mol
LogP2.97
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide (PubChem CID 127047244) has the molecular formula C20H17F2N7O3S and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide
PubChem CID127047244
Molecular FormulaC20H17F2N7O3S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOC1
InChIInChI=1S/C20H17F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29H,5,7-8H2,(H,23,28)(H,24,25,26,27)
InChIKeyFVFZJRXMBNFYKM-UHFFFAOYSA-N
XLogP2.97
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.97
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]oxolane-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide (CID 127047244) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCOC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide?
The InChIKey is FVFZJRXMBNFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29H,5,7-8H2,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]oxolane-3-sulfonamide has a molecular weight of 473.47 g/mol, XLogP of 2.97, 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]oxolane-3-sulfonamide is sourced from PubChem (CID 127047244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).