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

C28H32ClFN8O3S — CID 146236276

About 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

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 (PubChem CID 146236276) has the molecular formula C28H32ClFN8O3S and a molecular weight of 615.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146236276
• Molecular Formula: C28H32ClFN8O3S
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.20
• IUPAC Name: 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
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=NS(O)(O)N(c3c(N)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
• InChI: InChI=1S/C28H32ClFN8O3S/c1-6-22(39)36-12-17(5)37(13-16(36)4)28-19-11-20(29)24(18-9-7-8-10-21(18)30)34-27(19)38(42(40,41)35-28)25-23(15(2)3)32-14-33-26(25)31/h6-11,14-17,40-41H,1,12-13H2,2-5H3,(H2,31,32,33)/t16-,17+/m1/s1
• InChIKey: MMBNBMSIRQJKSA-SJORKVTESA-N
• XLogP: 5.62
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1C[C@H](C)N(C2=NS(O)(O)N(c3c(N)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.

What is the InChIKey of 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?

The InChIKey is MMBNBMSIRQJKSA-SJORKVTESA-N. The full InChI is InChI=1S/C28H32ClFN8O3S/c1-6-22(39)36-12-17(5)37(13-16(36)4)28-19-11-20(29)24(18-9-7-8-10-21(18)30)34-27(19)38(42(40,41)35-28)25-23(15(2)3)32-14-33-26(25)31/h6-11,14-17,40-41H,1,12-13H2,2-5H3,(H2,31,32,33)/t16-,17+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 615.14 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).