1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen

C20H28F2N6O — CID 169205112

IUPAC1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)Nc2cnc(C(F)(F)CC)nc2)CC1.[H][H]
InChIInChI=1S/C20H26F2N6O.H2/c1-5-8-23-18(28-11-9-27(10-12-28)17(29)6-2)15(4)26-16-13-24-19(25-14-16)20(21,22)7-3;/h5-6,8,13-14,26H,2,4,7,9-12H2,1,3H3;1H/b8-5-,23-18-;
InChIKeyGUIJMIANYIDKTI-CMBXDGTOSA-N
MW406.48 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen

1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 169205112) has the molecular formula C20H28F2N6O and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
PubChem CID169205112
Molecular FormulaC20H28F2N6O
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)Nc2cnc(C(F)(F)CC)nc2)CC1.[H][H]
InChIInChI=1S/C20H26F2N6O.H2/c1-5-8-23-18(28-11-9-27(10-12-28)17(29)6-2)15(4)26-16-13-24-19(25-14-16)20(21,22)7-3;/h5-6,8,13-14,26H,2,4,7,9-12H2,1,3H3;1H/b8-5-,23-18-;
InChIKeyGUIJMIANYIDKTI-CMBXDGTOSA-N
XLogP3.41
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[N-[(Z)-prop-1-enyl]-C-[1-[4-(trifluoromethoxy)anilino]ethenyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 170273996
1-[4-[C-[1-[[6-(1,1-difluoropropyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205190
(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane
CID 169205017
1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205397
2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
CID 169205204
1-[4-[N-[(Z)-prop-1-enyl]-C-[(E)-1-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205409
2-fluoro-1-[4-[N-[(Z)-prop-1-enyl]-C-[(Z)-1-[[6-(trifluoromethyl)-3-pyridinyl]oxy]but-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
CID 169205405
2-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-N-[6-(trifluoromethoxy)-3-pyridinyl]acetamide
CID 172888874
1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
CID 166130038
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide
CID 172888799

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The IUPAC name of 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen (CID 169205112) is 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The canonical SMILES for 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)Nc2cnc(C(F)(F)CC)nc2)CC1.[H][H].
What is the InChIKey of 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
The InChIKey is GUIJMIANYIDKTI-CMBXDGTOSA-N. The full InChI is InChI=1S/C20H26F2N6O.H2/c1-5-8-23-18(28-11-9-27(10-12-28)17(29)6-2)15(4)26-16-13-24-19(25-14-16)20(21,22)7-3;/h5-6,8,13-14,26H,2,4,7,9-12H2,1,3H3;1H/b8-5-,23-18-;.
What are the key properties of 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen?
1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 406.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[1-[[2-(1,1-difluoropropyl)pyrimidin-5-yl]amino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 169205112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).