(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

C21H21ClFN7O2S — CID 122660243

IUPAC(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33-/m0/s1
InChIKeyBUTWZYWHNIZHRN-VTLMBFNKSA-N
MW489.96 g/mol
LogP3.61
Rot. Bonds3

About (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (PubChem CID 122660243) has the molecular formula C21H21ClFN7O2S and a molecular weight of 489.96 g/mol. Its IUPAC name is (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.

Molecular Properties

Compound Name(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
PubChem CID122660243
Molecular FormulaC21H21ClFN7O2S
Molecular Weight489.96 g/mol
Exact Mass489.11
IUPAC Name(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33-/m0/s1
InChIKeyBUTWZYWHNIZHRN-VTLMBFNKSA-N
XLogP3.61
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine with MolForge

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Launch Full Analysis

Related Compounds

(4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)-5-Pyrimidin-5-Yl-Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine
CID 90253366
(9R,11R)-7-Amino-9-(5-(3-(5-chloropyrimidin-2-yl)isoxazol-5-yl)-2-fluorophenyl)-9-methyl-2,3,4,5,9,10-hexahydro-[1,2,4]thiadiazino[1,2-a][1,2,7]thiadiazepine 11-oxide 2,2,2-trifluoroacetate
CID 122660239
(9R,118)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazin-2-yl)isoxazol-5-yl)phenyl)-9-methyl-2,3,4,5,9,10-hexahydro-[1,2,4]thiadiazino[1,2-a][1,2,7]thiadiazepine 11-oxide 2,2,2-trifluoroacetate
CID 122660240
(9R,11R)-7-Amino-9-(2-fluoro-5-(3-(5-methoxypyrazin-2-yl)isoxazol-5-yl)phenyl)-9-methyl-2,3,4,5,9,10-hexahydro-[1,2,4]thiadiazino[1,2-a][1,2,7]thiadiazepine 11-oxide 2,2,2-trifluoroacetate
CID 122660246
(1S,5R)-5-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-2,5-dimethyl-1-methylimino-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 155520921
N-[2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238848
(4S,6S)-4-(2,4-difluoro-5-(2-fluoropyrimidin-5-yl)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 90242363
(4S,6S)-4-[2,4-difluoro-5-(2-methoxypyrimidin-5-yl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 90253318
(4S,6S)-4-(2,4-difluoro-5-(2-methylpyrimidin-5-yl)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 90253340
(R)-N-((S)-2-(2,4-difluoro-5-(pyrimidin-5-yl)phenyl)-4-(3,5-dimethylisoxazol-4-yl)-4-oxobutan-2-yl)-2-methylpropane-2-sulfinamide
CID 90253383
N-[(2S)-2-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118513520
(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 118625712

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The IUPAC name of (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (CID 122660243) is (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.
What is the SMILES notation for (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The canonical SMILES for (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[S@]2(=O)=NCCCCN2C(N)=N1.
What is the InChIKey of (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
The InChIKey is BUTWZYWHNIZHRN-VTLMBFNKSA-N. The full InChI is InChI=1S/C21H21ClFN7O2S/c1-21(12-33(31)27-6-2-3-7-30(33)20(24)28-21)15-8-13(4-5-16(15)23)18-9-17(29-32-18)19-25-10-14(22)11-26-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H2,24,28)/t21-,33-/m0/s1.
What are the key properties of (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?
(1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine has a molecular weight of 489.96 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-10-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is sourced from PubChem (CID 122660243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).