(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine

C21H25F3N8 — CID 139359193

IUPAC(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C
InChIInChI=1S/C21H25F3N8/c1-14-16(15(10-25)11-26)4-3-8-32(14)19-5-6-29-20(30-19)17(12-27-2)31-9-7-28-18(13-31)21(22,23)24/h5-7,10-14,16,25H,2-4,8-9,26H2,1H3/b15-11+,17-12-,25-10+
InChIKeyZEHNBIZORQKJTM-ZHVYWJIJSA-N
MW446.48 g/mol
LogP3.36
Rot. Bonds6

About (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine

(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine (PubChem CID 139359193) has the molecular formula C21H25F3N8 and a molecular weight of 446.48 g/mol. Its IUPAC name is (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine
PubChem CID139359193
Molecular FormulaC21H25F3N8
Molecular Weight446.48 g/mol
Exact Mass446.22
IUPAC Name(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C
InChIInChI=1S/C21H25F3N8/c1-14-16(15(10-25)11-26)4-3-8-32(14)19-5-6-29-20(30-19)17(12-27-2)31-9-7-28-18(13-31)21(22,23)24/h5-7,10-14,16,25H,2-4,8-9,26H2,1H3/b15-11+,17-12-,25-10+
InChIKeyZEHNBIZORQKJTM-ZHVYWJIJSA-N
XLogP3.36
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.36
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)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine (CID 139359193) is (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine is [H]/N=C/C(=C\N)C1CCCN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1C.
What is the InChIKey of (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine?
The InChIKey is ZEHNBIZORQKJTM-ZHVYWJIJSA-N. The full InChI is InChI=1S/C21H25F3N8/c1-14-16(15(10-25)11-26)4-3-8-32(14)19-5-6-29-20(30-19)17(12-27-2)31-9-7-28-18(13-31)21(22,23)24/h5-7,10-14,16,25H,2-4,8-9,26H2,1H3/b15-11+,17-12-,25-10+.
What are the key properties of (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine?
(Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine has a molecular weight of 446.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-imino-2-[2-methyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]prop-1-en-1-amine is sourced from PubChem (CID 139359193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).