tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C34H40ClFN6O5S — CID 146253251

IUPACtert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(C=O)cc(C(C)C)c1N1c2nc(-c3c(N)cccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NS1(=O)=O
InChIInChI=1S/C34H40ClFN6O5S/c1-18(2)23-13-22(17-43)12-19(3)30(23)42-31-24(14-25(35)29(38-31)28-26(36)10-9-11-27(28)37)32(39-48(42,45)46)40-15-21(5)41(16-20(40)4)33(44)47-34(6,7)8/h9-14,17-18,20-21H,15-16,37H2,1-8H3/t20-,21+/m0/s1
InChIKeyMHTZVKWRADGGFF-LEWJYISDSA-N
MW699.25 g/mol
LogP6.84
Rot. Bonds4

About tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146253251) has the molecular formula C34H40ClFN6O5S and a molecular weight of 699.25 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID146253251
Molecular FormulaC34H40ClFN6O5S
Molecular Weight699.25 g/mol
Exact Mass698.25
IUPAC Nametert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(C=O)cc(C(C)C)c1N1c2nc(-c3c(N)cccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NS1(=O)=O
InChIInChI=1S/C34H40ClFN6O5S/c1-18(2)23-13-22(17-43)12-19(3)30(23)42-31-24(14-25(35)29(38-31)28-26(36)10-9-11-27(28)37)32(39-48(42,45)46)40-15-21(5)41(16-20(40)4)33(44)47-34(6,7)8/h9-14,17-18,20-21H,15-16,37H2,1-8H3/t20-,21+/m0/s1
InChIKeyMHTZVKWRADGGFF-LEWJYISDSA-N
XLogP6.84
TPSA138.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

1-[(2R,5S)-4-[1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236226
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146253071
tert-butyl (2R,5S)-4-[1-(2-tert-butylphenyl)-6,7-dichloro-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153278755
tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-2-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d][1,3,2]diazaphosphinin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153276857
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146253095
1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-methylsulfonylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 159159214
1-[(2R,5S)-4-[1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-2,2-dihydroxypyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 146236276
1-[(3S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-2,2-dihydroxy-1-(2-propylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146236391
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 175753687
1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160689538
tert-butyl (3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 158422572
1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 160815628

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 146253251) is tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1cc(C=O)cc(C(C)C)c1N1c2nc(-c3c(N)cccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NS1(=O)=O.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is MHTZVKWRADGGFF-LEWJYISDSA-N. The full InChI is InChI=1S/C34H40ClFN6O5S/c1-18(2)23-13-22(17-43)12-19(3)30(23)42-31-24(14-25(35)29(38-31)28-26(36)10-9-11-27(28)37)32(39-48(42,45)46)40-15-21(5)41(16-20(40)4)33(44)47-34(6,7)8/h9-14,17-18,20-21H,15-16,37H2,1-8H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 699.25 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-formyl-2-methyl-6-propan-2-ylphenyl)-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).