N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide

C19H16ClF2N7O2S — CID 71570869

IUPACN-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc(Cl)[nH]c23)c1F
InChIInChI=1S/C19H16ClF2N7O2S/c1-2-8-32(30,31)29-12-6-5-11(21)15(13(12)22)26-17-10(4-3-7-23-17)14-16-18(25-9-24-14)28-19(20)27-16/h3-7,9,29H,2,8H2,1H3,(H,23,26)(H,24,25,27,28)
InChIKeyLZHUOEJRTQJPCE-UHFFFAOYSA-N
MW479.90 g/mol
LogP4.24
Rot. Bonds7

About N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 71570869) has the molecular formula C19H16ClF2N7O2S and a molecular weight of 479.90 g/mol. Its IUPAC name is N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID71570869
Molecular FormulaC19H16ClF2N7O2S
Molecular Weight479.90 g/mol
Exact Mass479.07
IUPAC NameN-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc(Cl)[nH]c23)c1F
InChIInChI=1S/C19H16ClF2N7O2S/c1-2-8-32(30,31)29-12-6-5-11(21)15(13(12)22)26-17-10(4-3-7-23-17)14-16-18(25-9-24-14)28-19(20)27-16/h3-7,9,29H,2,8H2,1H3,(H,23,26)(H,24,25,27,28)
InChIKeyLZHUOEJRTQJPCE-UHFFFAOYSA-N
XLogP4.24
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.90
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide (CID 71570869) is N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc(Cl)[nH]c23)c1F.
What is the InChIKey of N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is LZHUOEJRTQJPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2S/c1-2-8-32(30,31)29-12-6-5-11(21)15(13(12)22)26-17-10(4-3-7-23-17)14-16-18(25-9-24-14)28-19(20)27-16/h3-7,9,29H,2,8H2,1H3,(H,23,26)(H,24,25,27,28).
What are the key properties of N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 479.90 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 71570869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).