1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C36H38ClFN8O4S — CID 146236229

IUPAC1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NS(=O)(=O)N(c3c(NCc4ccc(OC)cc4)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C36H38ClFN8O4S/c1-7-30(47)44-18-23(5)45(19-22(44)4)36-27-16-28(37)32(26-10-8-9-11-29(26)38)42-35(27)46(51(48,49)43-36)33-31(21(2)3)40-20-41-34(33)39-17-24-12-14-25(50-6)15-13-24/h7-16,20-23H,1,17-19H2,2-6H3,(H,39,40,41)/t22-,23+/m1/s1
InChIKeyZLHIDOFAHPIEPI-PKTZIBPZSA-N
MW733.27 g/mol
LogP6.33
Rot. Bonds8

About 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146236229) has the molecular formula C36H38ClFN8O4S and a molecular weight of 733.27 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146236229
Molecular FormulaC36H38ClFN8O4S
Molecular Weight733.27 g/mol
Exact Mass732.24
IUPAC Name1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NS(=O)(=O)N(c3c(NCc4ccc(OC)cc4)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C36H38ClFN8O4S/c1-7-30(47)44-18-23(5)45(19-22(44)4)36-27-16-28(37)32(26-10-8-9-11-29(26)38)42-35(27)46(51(48,49)43-36)33-31(21(2)3)40-20-41-34(33)39-17-24-12-14-25(50-6)15-13-24/h7-16,20-23H,1,17-19H2,2-6H3,(H,39,40,41)/t22-,23+/m1/s1
InChIKeyZLHIDOFAHPIEPI-PKTZIBPZSA-N
XLogP6.33
TPSA133.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.27
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-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 146236229) is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NS(=O)(=O)N(c3c(NCc4ccc(OC)cc4)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZLHIDOFAHPIEPI-PKTZIBPZSA-N. The full InChI is InChI=1S/C36H38ClFN8O4S/c1-7-30(47)44-18-23(5)45(19-22(44)4)36-27-16-28(37)32(26-10-8-9-11-29(26)38)42-35(27)46(51(48,49)43-36)33-31(21(2)3)40-20-41-34(33)39-17-24-12-14-25(50-6)15-13-24/h7-16,20-23H,1,17-19H2,2-6H3,(H,39,40,41)/t22-,23+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 733.27 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[4-[(4-methoxyphenyl)methylamino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dioxopyrido[2,3-c][1,2,6]thiadiazin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146236229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).