1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

C18H20F4N6OS — CID 177052768

IUPAC1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(SN)cc2F)ncc1C(F)(F)F
InChIInChI=1S/C18H20F4N6OS/c1-17(2,29)9-25-7-10(6-23)15-12(18(20,21)22)8-26-16(28-15)27-14-4-3-11(30-24)5-13(14)19/h3-8,29H,9,23-24H2,1-2H3,(H,26,27,28)/b10-6+,25-7+
InChIKeyLTVGNVZPNBBKQK-ZAGBDARISA-N
MW444.46 g/mol
LogP3.49
Rot. Bonds7

About 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (PubChem CID 177052768) has the molecular formula C18H20F4N6OS and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
PubChem CID177052768
Molecular FormulaC18H20F4N6OS
Molecular Weight444.46 g/mol
Exact Mass444.14
IUPAC Name1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
SMILESCC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(SN)cc2F)ncc1C(F)(F)F
InChIInChI=1S/C18H20F4N6OS/c1-17(2,29)9-25-7-10(6-23)15-12(18(20,21)22)8-26-16(28-15)27-14-4-3-11(30-24)5-13(14)19/h3-8,29H,9,23-24H2,1-2H3,(H,26,27,28)/b10-6+,25-7+
InChIKeyLTVGNVZPNBBKQK-ZAGBDARISA-N
XLogP3.49
TPSA122.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052713
1-[[(E)-3-amino-2-[2-[2-fluoro-4-[(R)-methylsulfinyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052584
[(E)-3-amino-2-[2-(2-fluoro-4-sulfamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]-(2-hydroxy-2-methylpropyl)azanium
CID 177052987
1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol
CID 177052545
4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-N-cyclohexyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 170639634
4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide
CID 177052875
4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide
CID 177052983
4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]-3-fluorobenzenesulfinamide
CID 177052898
(E)-2-[2-methylsulfinyl-5-(trifluoromethyl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
CID 170639650
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
CID 177052197

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (CID 177052768) is 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(SN)cc2F)ncc1C(F)(F)F.
What is the InChIKey of 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
The InChIKey is LTVGNVZPNBBKQK-ZAGBDARISA-N. The full InChI is InChI=1S/C18H20F4N6OS/c1-17(2,29)9-25-7-10(6-23)15-12(18(20,21)22)8-26-16(28-15)27-14-4-3-11(30-24)5-13(14)19/h3-8,29H,9,23-24H2,1-2H3,(H,26,27,28)/b10-6+,25-7+.
What are the key properties of 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?
1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol has a molecular weight of 444.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 177052768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).