(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one

C20H22F3N7O2 — CID 174321800

IUPAC(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(/C=C/C(=O)N2CCOCC2)cc1Nc1ncc(C(F)(F)F)c(NC)n1
InChIInChI=1S/C20H22F3N7O2/c1-26-18-14(20(21,22)23)11-27-19(29-18)28-16-9-12(8-15(25)13(16)10-24)2-3-17(31)30-4-6-32-7-5-30/h2-3,8-11,24H,4-7,25H2,1H3,(H2,26,27,28,29)/b3-2+,24-10+
InChIKeyOPPZHZGDANYDNX-MAPVVWMBSA-N
MW449.44 g/mol
LogP2.73
Rot. Bonds6

About (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 174321800) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID174321800
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC Name(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(/C=C/C(=O)N2CCOCC2)cc1Nc1ncc(C(F)(F)F)c(NC)n1
InChIInChI=1S/C20H22F3N7O2/c1-26-18-14(20(21,22)23)11-27-19(29-18)28-16-9-12(8-15(25)13(16)10-24)2-3-17(31)30-4-6-32-7-5-30/h2-3,8-11,24H,4-7,25H2,1H3,(H2,26,27,28,29)/b3-2+,24-10+
InChIKeyOPPZHZGDANYDNX-MAPVVWMBSA-N
XLogP2.73
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71584697
[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
CID 159983616
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
4-N-cyclopropyl-2-N-[2-methanimidoyl-3-(2-morpholin-4-ylethylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321388
4-N-methyl-2-N-[3-methyl-1-(2-methyl-1-morpholin-4-ylpropan-2-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281596
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174320128
3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
CID 126496782

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 174321800) is (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one is [H]/N=C/c1c(N)cc(/C=C/C(=O)N2CCOCC2)cc1Nc1ncc(C(F)(F)F)c(NC)n1.
What is the InChIKey of (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is OPPZHZGDANYDNX-MAPVVWMBSA-N. The full InChI is InChI=1S/C20H22F3N7O2/c1-26-18-14(20(21,22)23)11-27-19(29-18)28-16-9-12(8-15(25)13(16)10-24)2-3-17(31)30-4-6-32-7-5-30/h2-3,8-11,24H,4-7,25H2,1H3,(H2,26,27,28,29)/b3-2+,24-10+.
What are the key properties of (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 449.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 174321800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).