5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

C20H25F3N8O — CID 130317109

IUPAC5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILES[H]/N=C/C(=C\N)c1c(N)ncnc1N1CCN(C(CN)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(11-26)30-5-7-31(8-6-30)19-17(14(9-24)10-25)18(27)28-12-29-19/h1-4,9-10,12,16,24H,5-8,11,25-26H2,(H2,27,28,29)/b14-10+,24-9+
InChIKeyLJUSQGAHRFAGPC-YYDMYQQVSA-N
MW450.47 g/mol
LogP1.73
Rot. Bonds7

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 130317109) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID130317109
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILES[H]/N=C/C(=C\N)c1c(N)ncnc1N1CCN(C(CN)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(11-26)30-5-7-31(8-6-30)19-17(14(9-24)10-25)18(27)28-12-29-19/h1-4,9-10,12,16,24H,5-8,11,25-26H2,(H2,27,28,29)/b14-10+,24-9+
InChIKeyLJUSQGAHRFAGPC-YYDMYQQVSA-N
XLogP1.73
TPSA143.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516559
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
(2R)-2-morpholin-4-yl-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 30114876
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 78094598
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 89442472
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
5-bromo-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89442432
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
2-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine
CID 16642461
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine (CID 130317109) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is [H]/N=C/C(=C\N)c1c(N)ncnc1N1CCN(C(CN)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is LJUSQGAHRFAGPC-YYDMYQQVSA-N. The full InChI is InChI=1S/C20H25F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(11-26)30-5-7-31(8-6-30)19-17(14(9-24)10-25)18(27)28-12-29-19/h1-4,9-10,12,16,24H,5-8,11,25-26H2,(H2,27,28,29)/b14-10+,24-9+.
What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine?
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 450.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 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]-6-[4-[2-amino-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 130317109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).