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

C20H15F2N9O2S — CID 57345213

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)c1
InChIInChI=1S/C20H15F2N9O2S/c1-31-7-14(28-10-31)34(32,33)30-13-5-4-12(21)17(15(13)22)29-19-11(3-2-6-23-19)16-18-20(26-8-24-16)27-9-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMGCDELBBUMYCBC-UHFFFAOYSA-N
MW483.46 g/mol
LogP2.97
Rot. Bonds6

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

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 57345213) has the molecular formula C20H15F2N9O2S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID57345213
Molecular FormulaC20H15F2N9O2S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)c1
InChIInChI=1S/C20H15F2N9O2S/c1-31-7-14(28-10-31)34(32,33)30-13-5-4-12(21)17(15(13)22)29-19-11(3-2-6-23-19)16-18-20(26-8-24-16)27-9-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMGCDELBBUMYCBC-UHFFFAOYSA-N
XLogP2.97
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide (CID 57345213) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is MGCDELBBUMYCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N9O2S/c1-31-7-14(28-10-31)34(32,33)30-13-5-4-12(21)17(15(13)22)29-19-11(3-2-6-23-19)16-18-20(26-8-24-16)27-9-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 483.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylimidazole-4-sulfonamide is sourced from PubChem (CID 57345213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).