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

C20H18F2N8O3S — CID 57345097

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCOCC1
InChIInChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(31,32)30-6-8-33-9-7-30)15(22)17(13)28-19-12(2-1-5-23-19)16-18-20(26-10-24-16)27-11-25-18/h1-5,10-11,29H,6-9H2,(H,23,28)(H,24,25,26,27)
InChIKeyPVLBWLQBZCGLQR-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.43
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide (PubChem CID 57345097) has the molecular formula C20H18F2N8O3S and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide
PubChem CID57345097
Molecular FormulaC20H18F2N8O3S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCOCC1
InChIInChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(31,32)30-6-8-33-9-7-30)15(22)17(13)28-19-12(2-1-5-23-19)16-18-20(26-10-24-16)27-11-25-18/h1-5,10-11,29H,6-9H2,(H,23,28)(H,24,25,26,27)
InChIKeyPVLBWLQBZCGLQR-UHFFFAOYSA-N
XLogP2.43
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]morpholine-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide (CID 57345097) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CCOCC1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide?
The InChIKey is PVLBWLQBZCGLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(31,32)30-6-8-33-9-7-30)15(22)17(13)28-19-12(2-1-5-23-19)16-18-20(26-10-24-16)27-11-25-18/h1-5,10-11,29H,6-9H2,(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]morpholine-4-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]morpholine-4-sulfonamide has a molecular weight of 488.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]morpholine-4-sulfonamide is sourced from PubChem (CID 57345097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).