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

C24H22BFN6O6S2 — CID 155648648

IUPACN-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H22BFN6O6S2/c1-25(33)32(2)18-10-15(26)9-17-19-21(29-20(17)18)30-23(38-16-11-27-24(28-12-16)39(3,34)35)31-22(19)40(36,37)13-14-7-5-4-6-8-14/h4-12,33H,13H2,1-3H3,(H,29,30,31)
InChIKeyCWSRKJQAGWJJJA-UHFFFAOYSA-N
MW584.42 g/mol
LogP2.76
Rot. Bonds8

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

N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid (PubChem CID 155648648) has the molecular formula C24H22BFN6O6S2 and a molecular weight of 584.42 g/mol. Its IUPAC name is N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid
PubChem CID155648648
Molecular FormulaC24H22BFN6O6S2
Molecular Weight584.42 g/mol
Exact Mass584.11
IUPAC NameN-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12
InChIInChI=1S/C24H22BFN6O6S2/c1-25(33)32(2)18-10-15(26)9-17-19-21(29-20(17)18)30-23(38-16-11-27-24(28-12-16)39(3,34)35)31-22(19)40(36,37)13-14-7-5-4-6-8-14/h4-12,33H,13H2,1-3H3,(H,29,30,31)
InChIKeyCWSRKJQAGWJJJA-UHFFFAOYSA-N
XLogP2.76
TPSA168.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole
CID 141418051
tert-butyl N-ethyl-N-[6-fluoro-2,4-bis(methylsulfonyl)-9H-pyrimido[4,5-b]indol-8-yl]carbamate
CID 175765189
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 130337324
tert-butyl N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 77475050
2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide
CID 159912740
1-(4-fluorophenyl)-N-(2-phenoxypyrimidin-5-yl)methanesulfonamide
CID 122302499
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
CID 155370981
2-[5-[[4-[[1-amino-3-(3-aminopropoxy)propan-2-yl]amino]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]sulfanylacetic acid
CID 118340282
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl N-(6-fluoro-5-methylsulfonyl-2,4-diphenyl-9H-pyrimido[4,5-b]indol-8-yl)-N-methylcarbamate
CID 121304790

Frequently Asked Questions

What is the IUPAC name of N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid?
The IUPAC name of N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid (CID 155648648) is N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid is CB(O)N(C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc(S(C)(=O)=O)nc3)nc(S(=O)(=O)Cc3ccccc3)c12.
What is the InChIKey of N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid?
The InChIKey is CWSRKJQAGWJJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BFN6O6S2/c1-25(33)32(2)18-10-15(26)9-17-19-21(29-20(17)18)30-23(38-16-11-27-24(28-12-16)39(3,34)35)31-22(19)40(36,37)13-14-7-5-4-6-8-14/h4-12,33H,13H2,1-3H3,(H,29,30,31).
What are the key properties of N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid?
N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid has a molecular weight of 584.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzylsulfonyl-6-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-dimethylboronamidic acid is sourced from PubChem (CID 155648648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).