(Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine

C24H27F3N8O — CID 153331540

About (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine

(Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine (PubChem CID 153331540) has the molecular formula C24H27F3N8O and a molecular weight of 500.53 g/mol. Its IUPAC name is (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine
• PubChem CID: 153331540
• Molecular Formula: C24H27F3N8O
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.23
• IUPAC Name: (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine
• SMILES: [H]/N=C/C(=C(/C)N)C1C(C)N(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1COC1
• InChI: InChI=1S/C24H27F3N8O/c1-14(29)18(9-28)22-15(2)33(7-8-34(22)17-12-36-13-17)21-5-6-30-23(32-21)19-10-31-20-4-3-16(11-35(19)20)24(25,26)27/h3-6,9-11,15,17,22,28H,7-8,12-13,29H2,1-2H3/b18-14+,28-9+
• InChIKey: XBYIJQKZLAUQKK-DVYGNUQJSA-N
• XLogP: 2.97
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine?

The IUPAC name of (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine (CID 153331540) is (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine.

What is the SMILES notation for (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine?

The canonical SMILES for (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine is [H]/N=C/C(=C(/C)N)C1C(C)N(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CCN1C1COC1.

What is the InChIKey of (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine?

The InChIKey is XBYIJQKZLAUQKK-DVYGNUQJSA-N. The full InChI is InChI=1S/C24H27F3N8O/c1-14(29)18(9-28)22-15(2)33(7-8-34(22)17-12-36-13-17)21-5-6-30-23(32-21)19-10-31-20-4-3-16(11-35(19)20)24(25,26)27/h3-6,9-11,15,17,22,28H,7-8,12-13,29H2,1-2H3/b18-14+,28-9+.

What are the key properties of (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine?

(Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine has a molecular weight of 500.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine is sourced from PubChem (CID 153331540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).