[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

C24H19FN6O7S2 — CID 118340295

IUPAC[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(38-15-10-26-23(27-11-15)39(2,34)35)30-21(18)40(36,37)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeySNLQDZJYQRARDI-UHFFFAOYSA-N
MW586.58 g/mol
LogP3.32
Rot. Bonds7

About [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid

[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (PubChem CID 118340295) has the molecular formula C24H19FN6O7S2 and a molecular weight of 586.58 g/mol. Its IUPAC name is [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
PubChem CID118340295
Molecular FormulaC24H19FN6O7S2
Molecular Weight586.58 g/mol
Exact Mass586.07
IUPAC Name[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(38-15-10-26-23(27-11-15)39(2,34)35)30-21(18)40(36,37)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeySNLQDZJYQRARDI-UHFFFAOYSA-N
XLogP3.32
TPSA185.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The IUPAC name of [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid (CID 118340295) is [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid.
What is the SMILES notation for [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The canonical SMILES for [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.
What is the InChIKey of [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
The InChIKey is SNLQDZJYQRARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-9-14(25)8-16-18-20(28-19(16)17)29-22(38-15-10-26-23(27-11-15)39(2,34)35)30-21(18)40(36,37)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid?
[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid has a molecular weight of 586.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid is sourced from PubChem (CID 118340295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).