(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C20H28Cl2N6O2 — CID 118190245

About (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 118190245) has the molecular formula C20H28Cl2N6O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 118190245
• Molecular Formula: C20H28Cl2N6O2
• Molecular Weight: 455.39 g/mol
• Exact Mass: 454.17
• IUPAC Name: (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CC(C)(C)OC[C@@H](O)CN1CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C20H28Cl2N6O2/c1-20(2,3)30-12-13(29)11-27-7-9-28(10-8-27)19-24-18(23)17(25-26-19)14-5-4-6-15(21)16(14)22/h4-6,13,29H,7-12H2,1-3H3,(H2,23,24,26)/t13-/m0/s1
• InChIKey: VBIAOUMOYZOSQJ-ZDUSSCGKSA-N
• XLogP: 2.73
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.39
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 118190245) is (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC(C)(C)OC[C@@H](O)CN1CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1.

What is the InChIKey of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is VBIAOUMOYZOSQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28Cl2N6O2/c1-20(2,3)30-12-13(29)11-27-7-9-28(10-8-27)19-24-18(23)17(25-26-19)14-5-4-6-15(21)16(14)22/h4-6,13,29H,7-12H2,1-3H3,(H2,23,24,26)/t13-/m0/s1.

What are the key properties of (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

(2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 455.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 118190245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).