2-[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]propan-2-ol

C23H29F3N8O — CID 139358856

IUPAC2-[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]propan-2-ol
SMILES[H]/N=C/C(=C\N)C1CC(C(C)(C)O)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C23H29F3N8O/c1-22(2,35)17-8-15(16(9-27)10-28)12-34(13-17)20-4-5-31-21(32-20)18(11-29-3)33-7-6-30-19(14-33)23(24,25)26/h4-6,9-11,14-15,17,27,35H,3,7-8,12-13,28H2,1-2H3/b16-10+,18-11-,27-9+
InChIKeyCZTAEKDEFLROQU-JBIBRXBASA-N
MW490.53 g/mol
LogP2.97
Rot. Bonds7

About 2-[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]propan-2-ol

2-[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]propan-2-ol (PubChem CID 139358856) has the molecular formula C23H29F3N8O and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[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]propan-2-ol.

Molecular Properties

Compound Name2-[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]propan-2-ol
PubChem CID139358856
Molecular FormulaC23H29F3N8O
Molecular Weight490.53 g/mol
Exact Mass490.24
IUPAC Name2-[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]propan-2-ol
SMILES[H]/N=C/C(=C\N)C1CC(C(C)(C)O)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C23H29F3N8O/c1-22(2,35)17-8-15(16(9-27)10-28)12-34(13-17)20-4-5-31-21(32-20)18(11-29-3)33-7-6-30-19(14-33)23(24,25)26/h4-6,9-11,14-15,17,27,35H,3,7-8,12-13,28H2,1-2H3/b16-10+,18-11-,27-9+
InChIKeyCZTAEKDEFLROQU-JBIBRXBASA-N
XLogP2.97
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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]propan-2-ol with MolForge

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Related Compounds

2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
CID 139357769
[1-[2-[(Z)-1-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-(methylideneamino)ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 139358337
2-[1-[2-[(Z)-2-(methylideneamino)-1-[5-(2,2,2-trifluoroethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]ethanol
CID 139358700
[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
(Z)-2-[5-dimethylphosphanyl-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 139358896
methanimidoyl 1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidine-3-carboximidate
CID 139359067
(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
(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
[1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 153330772
3-(1-Amino-3-iminoprop-1-en-2-yl)-1-[2-[6-(trifluoromethyl)-1,8a-dihydroimidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 173816287
N'-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122081934
2-(4,4-Difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol
CID 154872044

Frequently Asked Questions

What is the IUPAC name of 2-[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]propan-2-ol?
The IUPAC name of 2-[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]propan-2-ol (CID 139358856) is 2-[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]propan-2-ol.
What is the SMILES notation for 2-[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]propan-2-ol?
The canonical SMILES for 2-[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]propan-2-ol is [H]/N=C/C(=C\N)C1CC(C(C)(C)O)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1.
What is the InChIKey of 2-[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]propan-2-ol?
The InChIKey is CZTAEKDEFLROQU-JBIBRXBASA-N. The full InChI is InChI=1S/C23H29F3N8O/c1-22(2,35)17-8-15(16(9-27)10-28)12-34(13-17)20-4-5-31-21(32-20)18(11-29-3)33-7-6-30-19(14-33)23(24,25)26/h4-6,9-11,14-15,17,27,35H,3,7-8,12-13,28H2,1-2H3/b16-10+,18-11-,27-9+.
What are the key properties of 2-[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]propan-2-ol?
2-[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]propan-2-ol has a molecular weight of 490.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]propan-2-ol is sourced from PubChem (CID 139358856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).