N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H20F3N5O4 — CID 134342296

IUPACN-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3C=O)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-4-19(33)28-13-6-5-7-14(10-13)29-21-16(23(24,25)26)11-27-22(31-21)30-17-8-9-18(34-2)20(35-3)15(17)12-32/h4-12H,1H2,2-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyBWYBUVPBTVAZPK-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.94
Rot. Bonds9

About N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 134342296) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID134342296
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC NameN-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3C=O)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-4-19(33)28-13-6-5-7-14(10-13)29-21-16(23(24,25)26)11-27-22(31-21)30-17-8-9-18(34-2)20(35-3)15(17)12-32/h4-12H,1H2,2-3H3,(H,28,33)(H2,27,29,30,31)
InChIKeyBWYBUVPBTVAZPK-UHFFFAOYSA-N
XLogP4.94
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[3-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-ethyl-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135680
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335811
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
ethane;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145279179
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[[2-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267923
N-[3-[[2-[[6-(4-cyclopropylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 135267908
N-[3-[[2-[[6-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 145279129

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 134342296) is N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3C=O)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BWYBUVPBTVAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-4-19(33)28-13-6-5-7-14(10-13)29-21-16(23(24,25)26)11-27-22(31-21)30-17-8-9-18(34-2)20(35-3)15(17)12-32/h4-12H,1H2,2-3H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 487.44 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-formyl-3,4-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134342296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).