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

C25H20ClF2N7O3S2 — CID 86702989

IUPAC5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(Cl)s1
InChIInChI=1S/C25H20ClF2N7O3S2/c26-17-8-9-19(39-17)40(36,37)34-16-7-6-15(27)22(20(16)28)33-24-14(4-3-10-29-24)21-23-25(31-12-30-21)35(13-32-23)18-5-1-2-11-38-18/h3-4,6-10,12-13,18,34H,1-2,5,11H2,(H,29,33)
InChIKeyKTGNHDWCSMFYDL-UHFFFAOYSA-N
MW604.06 g/mol
LogP6.12
Rot. Bonds7

About 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide

5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide (PubChem CID 86702989) has the molecular formula C25H20ClF2N7O3S2 and a molecular weight of 604.06 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
PubChem CID86702989
Molecular FormulaC25H20ClF2N7O3S2
Molecular Weight604.06 g/mol
Exact Mass603.07
IUPAC Name5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(Cl)s1
InChIInChI=1S/C25H20ClF2N7O3S2/c26-17-8-9-19(39-17)40(36,37)34-16-7-6-15(27)22(20(16)28)33-24-14(4-3-10-29-24)21-23-25(31-12-30-21)35(13-32-23)18-5-1-2-11-38-18/h3-4,6-10,12-13,18,34H,1-2,5,11H2,(H,29,33)
InChIKeyKTGNHDWCSMFYDL-UHFFFAOYSA-N
XLogP6.12
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.06
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide (CID 86702989) is 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3c2ncn3C2CCCCO2)c1F)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
The InChIKey is KTGNHDWCSMFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N7O3S2/c26-17-8-9-19(39-17)40(36,37)34-16-7-6-15(27)22(20(16)28)33-24-14(4-3-10-29-24)21-23-25(31-12-30-21)35(13-32-23)18-5-1-2-11-38-18/h3-4,6-10,12-13,18,34H,1-2,5,11H2,(H,29,33).
What are the key properties of 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide?
5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide has a molecular weight of 604.06 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 86702989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).