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

C23H17F2N7O2S — CID 127047893

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C23H17F2N7O2S/c24-16-8-9-17(32-35(33,34)11-14-5-2-1-3-6-14)18(25)20(16)31-22-15(7-4-10-26-22)19-21-23(29-12-27-19)30-13-28-21/h1-10,12-13,32H,11H2,(H,26,31)(H,27,28,29,30)
InChIKeyKXZXQWZNHDHQET-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.38
Rot. Bonds7

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide (PubChem CID 127047893) has the molecular formula C23H17F2N7O2S and a molecular weight of 493.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide
PubChem CID127047893
Molecular FormulaC23H17F2N7O2S
Molecular Weight493.50 g/mol
Exact Mass493.11
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C23H17F2N7O2S/c24-16-8-9-17(32-35(33,34)11-14-5-2-1-3-6-14)18(25)20(16)31-22-15(7-4-10-26-22)19-21-23(29-12-27-19)30-13-28-21/h1-10,12-13,32H,11H2,(H,26,31)(H,27,28,29,30)
InChIKeyKXZXQWZNHDHQET-UHFFFAOYSA-N
XLogP4.38
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide (CID 127047893) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is KXZXQWZNHDHQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O2S/c24-16-8-9-17(32-35(33,34)11-14-5-2-1-3-6-14)18(25)20(16)31-22-15(7-4-10-26-22)19-21-23(29-12-27-19)30-13-28-21/h1-10,12-13,32H,11H2,(H,26,31)(H,27,28,29,30).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 493.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 127047893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).