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

C26H23F2N7O4S — CID 86702969

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)o1
InChIInChI=1S/C26H23F2N7O4S/c1-15-7-10-20(39-15)40(36,37)34-18-9-8-17(27)23(21(18)28)33-25-16(5-4-11-29-25)22-24-26(31-13-30-22)35(14-32-24)19-6-2-3-12-38-19/h4-5,7-11,13-14,19,34H,2-3,6,12H2,1H3,(H,29,33)
InChIKeyXKSUTLSRZUXZHL-UHFFFAOYSA-N
MW567.58 g/mol
LogP5.31
Rot. Bonds7

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

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide (PubChem CID 86702969) has the molecular formula C26H23F2N7O4S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide
PubChem CID86702969
Molecular FormulaC26H23F2N7O4S
Molecular Weight567.58 g/mol
Exact Mass567.15
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)o1
InChIInChI=1S/C26H23F2N7O4S/c1-15-7-10-20(39-15)40(36,37)34-18-9-8-17(27)23(21(18)28)33-25-16(5-4-11-29-25)22-24-26(31-13-30-22)35(14-32-24)19-6-2-3-12-38-19/h4-5,7-11,13-14,19,34H,2-3,6,12H2,1H3,(H,29,33)
InChIKeyXKSUTLSRZUXZHL-UHFFFAOYSA-N
XLogP5.31
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.31
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]-5-methylfuran-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide (CID 86702969) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4c3ncn4C3CCCCO3)c2F)o1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide?
The InChIKey is XKSUTLSRZUXZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O4S/c1-15-7-10-20(39-15)40(36,37)34-18-9-8-17(27)23(21(18)28)33-25-16(5-4-11-29-25)22-24-26(31-13-30-22)35(14-32-24)19-6-2-3-12-38-19/h4-5,7-11,13-14,19,34H,2-3,6,12H2,1H3,(H,29,33).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide has a molecular weight of 567.58 g/mol, XLogP of 5.31, 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]-5-methylfuran-2-sulfonamide is sourced from PubChem (CID 86702969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).