N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide

C25H21F2N7O3S2 — CID 86702960

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccsc1
InChIInChI=1S/C25H21F2N7O3S2/c26-17-6-7-18(33-39(35,36)15-8-11-38-12-15)20(27)22(17)32-24-16(4-3-9-28-24)21-23-25(30-13-29-21)34(14-31-23)19-5-1-2-10-37-19/h3-4,6-9,11-14,19,33H,1-2,5,10H2,(H,28,32)
InChIKeyMVLLYAZMIZYEMJ-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.47
Rot. Bonds7

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide (PubChem CID 86702960) has the molecular formula C25H21F2N7O3S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide
PubChem CID86702960
Molecular FormulaC25H21F2N7O3S2
Molecular Weight569.62 g/mol
Exact Mass569.11
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccsc1
InChIInChI=1S/C25H21F2N7O3S2/c26-17-6-7-18(33-39(35,36)15-8-11-38-12-15)20(27)22(17)32-24-16(4-3-9-28-24)21-23-25(30-13-29-21)34(14-31-23)19-5-1-2-10-37-19/h3-4,6-9,11-14,19,33H,1-2,5,10H2,(H,28,32)
InChIKeyMVLLYAZMIZYEMJ-UHFFFAOYSA-N
XLogP5.47
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide (CID 86702960) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccsc1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide?
The InChIKey is MVLLYAZMIZYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3S2/c26-17-6-7-18(33-39(35,36)15-8-11-38-12-15)20(27)22(17)32-24-16(4-3-9-28-24)21-23-25(30-13-29-21)34(14-31-23)19-5-1-2-10-37-19/h3-4,6-9,11-14,19,33H,1-2,5,10H2,(H,28,32).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide has a molecular weight of 569.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 86702960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).