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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine
SMILESCC.CC.CSN.C[C@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1CC1
InChIInChI=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
InChIKeyXHNYOALCQJKYCE-JEZXJMRTSA-N
MW525.69 g/mol
LogP5.76
Rot. Bonds3

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 Name3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine
PubChem CID153331595
Molecular FormulaC25H38F3N7S
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name3-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;ethane;S-methylthiohydroxylamine
SMILESCC.CC.CSN.C[C@H]1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1CC1
InChIInChI=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
InChIKeyXHNYOALCQJKYCE-JEZXJMRTSA-N
XLogP5.76
TPSA75.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).

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