3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine

C25H38F3N7S — CID 153331595

About 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine

3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine (PubChem CID 153331595) has the molecular formula C25H38F3N7S and a molecular weight of 525.69 g/mol. Its IUPAC name is 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine
• PubChem CID: 153331595
• Molecular Formula: C25H38F3N7S
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.29
• IUPAC Name: 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine
• SMILES: CC.CC.CSN.C[C@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1CC1
• InChI: InChI=1S/C20H21F3N6.2C2H6.CH5NS/c1-13-11-27(8-9-28(13)15-3-4-15)18-6-7-24-19(26-18)16-10-25-17-5-2-14(12-29(16)17)20(21,22)23;2*1-2;1-3-2/h2,5-7,10,12-13,15H,3-4,8-9,11H2,1H3;2*1-2H3;2H2,1H3/t13-;;;/m0.../s1
• InChIKey: XHNYOALCQJKYCE-JEZXJMRTSA-N
• XLogP: 5.76
• TPSA: 75.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine?

The IUPAC name of 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine (CID 153331595) is 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine.

What is the SMILES notation for 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine?

The canonical SMILES for 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine is CC.CC.CSN.C[C@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1CC1.

What is the InChIKey of 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine?

The InChIKey is XHNYOALCQJKYCE-JEZXJMRTSA-N. The full InChI is InChI=1S/C20H21F3N6.2C2H6.CH5NS/c1-13-11-27(8-9-28(13)15-3-4-15)18-6-7-24-19(26-18)16-10-25-17-5-2-14(12-29(16)17)20(21,22)23;2*1-2;1-3-2/h2,5-7,10,12-13,15H,3-4,8-9,11H2,1H3;2*1-2H3;2H2,1H3/t13-;;;/m0.../s1.

What are the key properties of 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine?

3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine has a molecular weight of 525.69 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine is sourced from PubChem (CID 153331595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).