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

C23H22F3N5O4 — CID 57333996

IUPACN-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H22F3N5O4/c1-5-18(32)28-13-7-6-8-14(11-13)29-21-15(23(24,25)26)12-27-22(31-21)30-16-9-10-17(33-2)20(35-4)19(16)34-3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyXTEXGVCQXOYDOW-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.13
Rot. Bonds9

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

N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57333996) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57333996
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC NameN-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H22F3N5O4/c1-5-18(32)28-13-7-6-8-14(11-13)29-21-15(23(24,25)26)12-27-22(31-21)30-16-9-10-17(33-2)20(35-4)19(16)34-3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyXTEXGVCQXOYDOW-UHFFFAOYSA-N
XLogP5.13
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57333996) is N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XTEXGVCQXOYDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-5-18(32)28-13-7-6-8-14(11-13)29-21-15(23(24,25)26)12-27-22(31-21)30-16-9-10-17(33-2)20(35-4)19(16)34-3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 489.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57333996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).