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

C24H19FN6O7S2 — CID 155375860

IUPAC[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinic acid
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)
InChIKeyFJYSAGJDSIQTEF-UHFFFAOYSA-N
MW586.58 g/mol
LogP3.64
Rot. Bonds8

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

[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinic acid (PubChem CID 155375860) has the molecular formula C24H19FN6O7S2 and a molecular weight of 586.58 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]methanesulfinic acid.

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]methanesulfinic acid
PubChem CID155375860
Molecular FormulaC24H19FN6O7S2
Molecular Weight586.58 g/mol
Exact Mass586.07
IUPAC Name[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinic acid
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)
InChIKeyFJYSAGJDSIQTEF-UHFFFAOYSA-N
XLogP3.64
TPSA188.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.58
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,4-bis(benzylsulfanyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 68228041
Tert-butyl 2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl(methyl)carbamate
CID 68271760
tert-butyl N-[4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 68271796
tert-butyl N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 90066288
(16R)-16-(aminomethyl)-10-fluoro-19-methyl-8-(methylamino)-2,18-dioxa-24-thia-4,6,15,21,26,29,30-heptazapentacyclo[23.2.2.13,14.05,13.07,12]triaconta-1(28),3,5(13),7(12),8,10,14(30),25(29),26-nonaen-22-one
CID 90066461
10-Fluoro-8-(methylamino)-2-oxa-23-thia-4,6,15,20,25,28,29-heptazapentacyclo[22.2.2.13,14.05,13.07,12]nonacosa-1(27),3,5(13),7(12),8,10,14(29),24(28),25-nonaen-21-one
CID 90066509
1-[5,6-difluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
CID 90066524
1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidine-3-sulfonamide
CID 90066554
[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
CID 118340240
Tert-butyl(4-(benzylthio)-6-fluoro-2-((2-(methylthio)pyrimidin-5-yl)oxy)-9H-pyrimido[4,5-b]indol-8-yl)(methyl)carbamate
CID 118340242
[4-benzylsulfanyl-6-fluoro-2-(2-methylsulfanylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-(2,2-dimethylpropyl)carbamic acid
CID 118340243
[2,4-bis(benzylsulfonyl)-6-fluoro-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamic acid
CID 118340262

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]methanesulfinic acid?
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]methanesulfinic acid (CID 155375860) is [5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinic acid.
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]methanesulfinic acid?
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]methanesulfinic acid 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]methanesulfinic acid?
The InChIKey is FJYSAGJDSIQTEF-UHFFFAOYSA-N. 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).
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]methanesulfinic acid?
[5-[[4-benzylsulfonyl-8-[carboxy(methyl)amino]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 586.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]methanesulfinic acid is sourced from PubChem (CID 155375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).