[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate

C24H18FN6O7S2- — CID 155375859

IUPAC[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(CS(=O)[O-])nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-8-14(25)7-16-19-21(28-20(16)17)29-23(38-15-9-26-18(27-10-15)11-39(34)35)30-22(19)40(36,37)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,32,33)(H,34,35)(H,28,29,30)/p-1
InChIKeyFJYSAGJDSIQTEF-UHFFFAOYSA-M
MW585.58 g/mol
LogP3.30
Rot. Bonds8

About [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate

[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate (PubChem CID 155375859) has the molecular formula C24H18FN6O7S2- and a molecular weight of 585.58 g/mol. Its IUPAC name is [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate.

Molecular Properties

Compound Name[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate
PubChem CID155375859
Molecular FormulaC24H18FN6O7S2-
Molecular Weight585.58 g/mol
Exact Mass585.07
IUPAC Name[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate
SMILESCN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(CS(=O)[O-])nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-8-14(25)7-16-19-21(28-20(16)17)29-23(38-15-9-26-18(27-10-15)11-39(34)35)30-22(19)40(36,37)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,32,33)(H,34,35)(H,28,29,30)/p-1
InChIKeyFJYSAGJDSIQTEF-UHFFFAOYSA-M
XLogP3.30
TPSA191.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate?
The IUPAC name of [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate (CID 155375859) is [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate.
What is the SMILES notation for [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate?
The canonical SMILES for [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate is CN(C(=O)O)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(CS(=O)[O-])nc3)nc(S(=O)(=O)Cc3ccccc3)c12.
What is the InChIKey of [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate?
The InChIKey is FJYSAGJDSIQTEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19FN6O7S2/c1-31(24(32)33)17-8-14(25)7-16-19-21(28-20(16)17)29-23(38-15-9-26-18(27-10-15)11-39(34)35)30-22(19)40(36,37)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,32,33)(H,34,35)(H,28,29,30)/p-1.
What are the key properties of [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate?
[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate has a molecular weight of 585.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinate is sourced from PubChem (CID 155375859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).