N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide

C19H17ClFN7O2S — CID 71570718

IUPACN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C19H17ClFN7O2S/c1-2-8-31(29,30)28-13-6-5-12(20)16(14(13)21)27-18-11(4-3-7-22-18)15-17-19(25-9-23-15)26-10-24-17/h3-7,9-10,28H,2,8H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyCTFMLBPOJGBVKC-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.10
Rot. Bonds7

About N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide

N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide (PubChem CID 71570718) has the molecular formula C19H17ClFN7O2S and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide
PubChem CID71570718
Molecular FormulaC19H17ClFN7O2S
Molecular Weight461.91 g/mol
Exact Mass461.08
IUPAC NameN-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C19H17ClFN7O2S/c1-2-8-31(29,30)28-13-6-5-12(20)16(14(13)21)27-18-11(4-3-7-22-18)15-17-19(25-9-23-15)26-10-24-17/h3-7,9-10,28H,2,8H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyCTFMLBPOJGBVKC-UHFFFAOYSA-N
XLogP4.10
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide (CID 71570718) is N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is CTFMLBPOJGBVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O2S/c1-2-8-31(29,30)28-13-6-5-12(20)16(14(13)21)27-18-11(4-3-7-22-18)15-17-19(25-9-23-15)26-10-24-17/h3-7,9-10,28H,2,8H2,1H3,(H,22,27)(H,23,24,25,26).
What are the key properties of N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide?
N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 461.91 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 71570718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).