[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

C21H23F3N8O — CID 153330740

About [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol

[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 153330740) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
• PubChem CID: 153330740
• Molecular Formula: C21H23F3N8O
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.19
• IUPAC Name: [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
• SMILES: [H]/N=C/C(=C\N)C1CC(CO)CN(c2ccnc(-c3cnc4cnc(CC(F)(F)F)cn34)n2)C1
• InChI: InChI=1S/C21H23F3N8O/c22-21(23,24)4-16-11-32-17(7-29-19(32)8-28-16)20-27-2-1-18(30-20)31-9-13(12-33)3-14(10-31)15(5-25)6-26/h1-2,5-8,11,13-14,25,33H,3-4,9-10,12,26H2/b15-6+,25-5+
• InChIKey: ILOBCUZYPHOQRT-LOKNBYPWSA-N
• XLogP: 2.22
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
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 [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The IUPAC name of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 153330740) is [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol.

What is the SMILES notation for [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The canonical SMILES for [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is [H]/N=C/C(=C\N)C1CC(CO)CN(c2ccnc(-c3cnc4cnc(CC(F)(F)F)cn34)n2)C1.

What is the InChIKey of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The InChIKey is ILOBCUZYPHOQRT-LOKNBYPWSA-N. The full InChI is InChI=1S/C21H23F3N8O/c22-21(23,24)4-16-11-32-17(7-29-19(32)8-28-16)20-27-2-1-18(30-20)31-9-13(12-33)3-14(10-31)15(5-25)6-26/h1-2,5-8,11,13-14,25,33H,3-4,9-10,12,26H2/b15-6+,25-5+.

What are the key properties of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol?

[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 460.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 153330740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).