[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol

C21H25F3N8O — CID 139358760

About [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol

[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 139358760) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
• PubChem CID: 139358760
• Molecular Formula: C21H25F3N8O
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.21
• IUPAC Name: [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
• SMILES: [H]/N=C/C(=C\N)C1CC(CO)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
• InChI: InChI=1S/C21H25F3N8O/c1-27-9-17(31-5-4-28-18(12-31)21(22,23)24)20-29-3-2-19(30-20)32-10-14(13-33)6-15(11-32)16(7-25)8-26/h2-4,7-9,12,14-15,25,33H,1,5-6,10-11,13,26H2/b16-8+,17-9-,25-7+
• InChIKey: MPFLZVWENFHDGE-RVIWKJRLSA-N
• XLogP: 2.19
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	2.19
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-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The IUPAC name of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 139358760) is [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]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-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The canonical SMILES for [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is [H]/N=C/C(=C\N)C1CC(CO)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1.

What is the InChIKey of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?

The InChIKey is MPFLZVWENFHDGE-RVIWKJRLSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-27-9-17(31-5-4-28-18(12-31)21(22,23)24)20-29-3-2-19(30-20)32-10-14(13-33)6-15(11-32)16(7-25)8-26/h2-4,7-9,12,14-15,25,33H,1,5-6,10-11,13,26H2/b16-8+,17-9-,25-7+.

What are the key properties of [5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol?

[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 462.48 g/mol, XLogP of 2.19, 7 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-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 139358760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).