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

C20H19F2N7O2S — CID 127048021

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C20H19F2N7O2S/c1-3-11(2)32(30,31)29-14-7-6-13(21)17(15(14)22)28-19-12(5-4-8-23-19)16-18-20(26-9-24-16)27-10-25-18/h4-11,29H,3H2,1-2H3,(H,23,28)(H,24,25,26,27)
InChIKeyXMFJRQPXMQXCTL-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.98
Rot. Bonds7

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide (PubChem CID 127048021) has the molecular formula C20H19F2N7O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide
PubChem CID127048021
Molecular FormulaC20H19F2N7O2S
Molecular Weight459.48 g/mol
Exact Mass459.13
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C20H19F2N7O2S/c1-3-11(2)32(30,31)29-14-7-6-13(21)17(15(14)22)28-19-12(5-4-8-23-19)16-18-20(26-9-24-16)27-10-25-18/h4-11,29H,3H2,1-2H3,(H,23,28)(H,24,25,26,27)
InChIKeyXMFJRQPXMQXCTL-UHFFFAOYSA-N
XLogP3.98
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.98
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]butane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide (CID 127048021) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide is CCC(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]butane-2-sulfonamide?
The InChIKey is XMFJRQPXMQXCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2S/c1-3-11(2)32(30,31)29-14-7-6-13(21)17(15(14)22)28-19-12(5-4-8-23-19)16-18-20(26-9-24-16)27-10-25-18/h4-11,29H,3H2,1-2H3,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]butane-2-sulfonamide has a molecular weight of 459.48 g/mol, XLogP of 3.98, 7 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]butane-2-sulfonamide is sourced from PubChem (CID 127048021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).