N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C23H22F3N5O2 — CID 90331330

IUPACN-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2/c1-5-20(32)28-19-10-13(2)6-9-17(19)29-21-16(23(24,25)26)12-27-22(31-21)30-18-11-15(33-4)8-7-14(18)3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyPCTZXYCJBXUGJJ-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.73
Rot. Bonds7

About N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90331330) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
PubChem CID90331330
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O2/c1-5-20(32)28-19-10-13(2)6-9-17(19)29-21-16(23(24,25)26)12-27-22(31-21)30-18-11-15(33-4)8-7-14(18)3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyPCTZXYCJBXUGJJ-UHFFFAOYSA-N
XLogP5.73
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[(3-methoxy-1-methylpyrazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90333838
N-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331158
N-[5-methyl-2-[[2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333548
N-[2-[[2-(3,5-dimethoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]acetamide
CID 129132695
N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331333
N-[2-[[2-[(6-methoxypyrimidin-4-yl)amino]-5-(1,1,2-trifluoroethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 146470479
2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331524
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
N-[5-[[(2S)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90341252
4-N-(2-amino-4-methylphenyl)-2-N-(2-methoxy-5-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 90338980
(2S)-2-[3-(2-cyclopentylprop-2-enoylamino)-4-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenoxy]propanamide
CID 130272115
2-[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-N-methylbenzamide
CID 118908133

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90331330) is N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The InChIKey is PCTZXYCJBXUGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-5-20(32)28-19-10-13(2)6-9-17(19)29-21-16(23(24,25)26)12-27-22(31-21)30-18-11-15(33-4)8-7-14(18)3/h5-12H,1H2,2-4H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 457.46 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90331330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).