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

C20H17F2N7O2S — CID 127046446

IUPAC1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C20H17F2N7O2S/c21-13-5-6-14(29-32(30,31)8-11-3-4-11)15(22)17(13)28-19-12(2-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-2,5-7,9-11,29H,3-4,8H2,(H,23,28)(H,24,25,26,27)
InChIKeyYPINALOZMFRIOO-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.59
Rot. Bonds7

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

1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide (PubChem CID 127046446) has the molecular formula C20H17F2N7O2S and a molecular weight of 457.47 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide
PubChem CID127046446
Molecular FormulaC20H17F2N7O2S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Name1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide
SMILESO=S(=O)(CC1CC1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C20H17F2N7O2S/c21-13-5-6-14(29-32(30,31)8-11-3-4-11)15(22)17(13)28-19-12(2-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-2,5-7,9-11,29H,3-4,8H2,(H,23,28)(H,24,25,26,27)
InChIKeyYPINALOZMFRIOO-UHFFFAOYSA-N
XLogP3.59
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-sulfonamide
CID 127046080
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 127047050
(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
CID 127046082
2-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343764
3-chloro-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzenesulfonamide
CID 57343974
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 57343868
N-[3-[[3-(8-chloro-7H-purin-6-yl)-2-pyridinyl]amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 71570869
2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine;1,3-thiazole-5-carbaldehyde
CID 145383993
2-(2,3-difluoro-5-formylphenyl)-2-methylpropanenitrile;2,4-difluoro-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 145384006
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472
1-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 130321835

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide (CID 127046446) is 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide is O=S(=O)(CC1CC1)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide?
The InChIKey is YPINALOZMFRIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2S/c21-13-5-6-14(29-32(30,31)8-11-3-4-11)15(22)17(13)28-19-12(2-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-2,5-7,9-11,29H,3-4,8H2,(H,23,28)(H,24,25,26,27).
What are the key properties of 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide?
1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide has a molecular weight of 457.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 127046446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).