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

C25H18F2N8O2S — CID 57343871

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
SMILESCn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)c21
InChIInChI=1S/C25H18F2N8O2S/c1-35-11-9-14-4-2-6-18(23(14)35)38(36,37)34-17-8-7-16(26)21(19(17)27)33-24-15(5-3-10-28-24)20-22-25(31-12-29-20)32-13-30-22/h2-13,34H,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyPLBMBARKUQBUQN-UHFFFAOYSA-N
MW532.54 g/mol
LogP4.73
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide (PubChem CID 57343871) has the molecular formula C25H18F2N8O2S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
PubChem CID57343871
Molecular FormulaC25H18F2N8O2S
Molecular Weight532.54 g/mol
Exact Mass532.12
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide
SMILESCn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)c21
InChIInChI=1S/C25H18F2N8O2S/c1-35-11-9-14-4-2-6-18(23(14)35)38(36,37)34-17-8-7-16(26)21(19(17)27)33-24-15(5-3-10-28-24)20-22-25(31-12-29-20)32-13-30-22/h2-13,34H,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyPLBMBARKUQBUQN-UHFFFAOYSA-N
XLogP4.73
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.73
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]-1-methylindole-7-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide (CID 57343871) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide is Cn1ccc2cccc(S(=O)(=O)Nc3ccc(F)c(Nc4ncccc4-c4ncnc5nc[nH]c45)c3F)c21.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
The InChIKey is PLBMBARKUQBUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O2S/c1-35-11-9-14-4-2-6-18(23(14)35)38(36,37)34-17-8-7-16(26)21(19(17)27)33-24-15(5-3-10-28-24)20-22-25(31-12-29-20)32-13-30-22/h2-13,34H,1H3,(H,28,33)(H,29,30,31,32).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylindole-7-sulfonamide has a molecular weight of 532.54 g/mol, XLogP of 4.73, 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]-1-methylindole-7-sulfonamide is sourced from PubChem (CID 57343871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).