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

C22H21F2N7O2S — CID 57344993

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCCCC1
InChIInChI=1S/C22H21F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h4,7-13,31H,1-3,5-6H2,(H,25,30)(H,26,27,28,29)
InChIKeyHELVMFLMFAYVHW-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.51
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide (PubChem CID 57344993) has the molecular formula C22H21F2N7O2S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
PubChem CID57344993
Molecular FormulaC22H21F2N7O2S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCCCC1
InChIInChI=1S/C22H21F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h4,7-13,31H,1-3,5-6H2,(H,25,30)(H,26,27,28,29)
InChIKeyHELVMFLMFAYVHW-UHFFFAOYSA-N
XLogP4.51
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.51
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]cyclohexanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide (CID 57344993) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)C1CCCCC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
The InChIKey is HELVMFLMFAYVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2S/c23-15-8-9-16(31-34(32,33)13-5-2-1-3-6-13)17(24)19(15)30-21-14(7-4-10-25-21)18-20-22(28-11-26-18)29-12-27-20/h4,7-13,31H,1-3,5-6H2,(H,25,30)(H,26,27,28,29).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide has a molecular weight of 485.52 g/mol, XLogP of 4.51, 6 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]cyclohexanesulfonamide is sourced from PubChem (CID 57344993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).