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

C21H21F2N7O2S — CID 127048022

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C21H21F2N7O2S/c1-3-5-12(2)33(31,32)30-15-8-7-14(22)18(16(15)23)29-20-13(6-4-9-24-20)17-19-21(27-10-25-17)28-11-26-19/h4,6-12,30H,3,5H2,1-2H3,(H,24,29)(H,25,26,27,28)
InChIKeyKASOTWCGKVLVEN-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.37
Rot. Bonds8

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide (PubChem CID 127048022) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide
PubChem CID127048022
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C21H21F2N7O2S/c1-3-5-12(2)33(31,32)30-15-8-7-14(22)18(16(15)23)29-20-13(6-4-9-24-20)17-19-21(27-10-25-17)28-11-26-19/h4,6-12,30H,3,5H2,1-2H3,(H,24,29)(H,25,26,27,28)
InChIKeyKASOTWCGKVLVEN-UHFFFAOYSA-N
XLogP4.37
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.37
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]pentane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide (CID 127048022) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide is CCCC(C)S(=O)(=O)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]pentane-2-sulfonamide?
The InChIKey is KASOTWCGKVLVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-3-5-12(2)33(31,32)30-15-8-7-14(22)18(16(15)23)29-20-13(6-4-9-24-20)17-19-21(27-10-25-17)28-11-26-19/h4,6-12,30H,3,5H2,1-2H3,(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]pentane-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pentane-2-sulfonamide has a molecular weight of 473.51 g/mol, XLogP of 4.37, 8 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]pentane-2-sulfonamide is sourced from PubChem (CID 127048022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).