N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide

C30H26F2N8O3S — CID 86702987

IUPACN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
SMILESCn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)c21
InChIInChI=1S/C30H26F2N8O3S/c1-39-14-12-18-6-4-8-22(28(18)39)44(41,42)38-21-11-10-20(31)26(24(21)32)37-29-19(7-5-13-33-29)25-27-30(35-16-34-25)40(17-36-27)23-9-2-3-15-43-23/h4-8,10-14,16-17,23,38H,2-3,9,15H2,1H3,(H,33,37)
InChIKeyFWYRVCCLZOKEEX-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.90
Rot. Bonds7

About N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide

N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide (PubChem CID 86702987) has the molecular formula C30H26F2N8O3S and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
PubChem CID86702987
Molecular FormulaC30H26F2N8O3S
Molecular Weight616.65 g/mol
Exact Mass616.18
IUPAC NameN-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
SMILESCn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)c21
InChIInChI=1S/C30H26F2N8O3S/c1-39-14-12-18-6-4-8-22(28(18)39)44(41,42)38-21-11-10-20(31)26(24(21)32)37-29-19(7-5-13-33-29)25-27-30(35-16-34-25)40(17-36-27)23-9-2-3-15-43-23/h4-8,10-14,16-17,23,38H,2-3,9,15H2,1H3,(H,33,37)
InChIKeyFWYRVCCLZOKEEX-UHFFFAOYSA-N
XLogP5.90
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.90
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]-1-methylindole-7-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide (CID 86702987) is N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide is Cn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5c4ncn5C4CCCCO4)c3F)c21.
What is the InChIKey of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
The InChIKey is FWYRVCCLZOKEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O3S/c1-39-14-12-18-6-4-8-22(28(18)39)44(41,42)38-21-11-10-20(31)26(24(21)32)37-29-19(7-5-13-33-29)25-27-30(35-16-34-25)40(17-36-27)23-9-2-3-15-43-23/h4-8,10-14,16-17,23,38H,2-3,9,15H2,1H3,(H,33,37).
What are the key properties of N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide has a molecular weight of 616.65 g/mol, XLogP of 5.90, 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]-1-methylindole-7-sulfonamide is sourced from PubChem (CID 86702987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).