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

C22H27F3N8 — CID 139359162

IUPAC(Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CC(C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C
InChIInChI=1S/C22H27F3N8/c1-14-8-17(16(9-26)10-27)15(2)33(12-14)20-4-5-30-21(31-20)18(11-28-3)32-7-6-29-19(13-32)22(23,24)25/h4-6,9-11,13-15,17,26H,3,7-8,12,27H2,1-2H3/b16-10+,18-11-,26-9+
InChIKeyUEXHTEKLGBGXEX-LJQZHUKLSA-N
MW460.51 g/mol
LogP3.61
Rot. Bonds6

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

(Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (PubChem CID 139359162) has the molecular formula C22H27F3N8 and a molecular weight of 460.51 g/mol. Its IUPAC name is (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
PubChem CID139359162
Molecular FormulaC22H27F3N8
Molecular Weight460.51 g/mol
Exact Mass460.23
IUPAC Name(Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CC(C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C
InChIInChI=1S/C22H27F3N8/c1-14-8-17(16(9-26)10-27)15(2)33(12-14)20-4-5-30-21(31-20)18(11-28-3)32-7-6-29-19(13-32)22(23,24)25/h4-6,9-11,13-15,17,26H,3,7-8,12,27H2,1-2H3/b16-10+,18-11-,26-9+
InChIKeyUEXHTEKLGBGXEX-LJQZHUKLSA-N
XLogP3.61
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (CID 139359162) is (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)C1CC(C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C.
What is the InChIKey of (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The InChIKey is UEXHTEKLGBGXEX-LJQZHUKLSA-N. The full InChI is InChI=1S/C22H27F3N8/c1-14-8-17(16(9-26)10-27)15(2)33(12-14)20-4-5-30-21(31-20)18(11-28-3)32-7-6-29-19(13-32)22(23,24)25/h4-6,9-11,13-15,17,26H,3,7-8,12,27H2,1-2H3/b16-10+,18-11-,26-9+.
What are the key properties of (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
(Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine has a molecular weight of 460.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2,5-dimethyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 139359162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).