N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C29H26F3N5O2 — CID 163280650

IUPACN-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN(C)C)cc3)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N5O2/c1-4-26(38)34-23-6-5-7-24(16-23)39-27-25(20-10-12-21(13-11-20)29(30,31)32)17-33-28(36-27)35-22-14-8-19(9-15-22)18-37(2)3/h4-17H,1,18H2,2-3H3,(H,34,38)(H,33,35,36)
InChIKeyFGEGUDVTQGARPJ-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.88
Rot. Bonds9

About N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 163280650) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID163280650
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN(C)C)cc3)ncc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F3N5O2/c1-4-26(38)34-23-6-5-7-24(16-23)39-27-25(20-10-12-21(13-11-20)29(30,31)32)17-33-28(36-27)35-22-14-8-19(9-15-22)18-37(2)3/h4-17H,1,18H2,2-3H3,(H,34,38)(H,33,35,36)
InChIKeyFGEGUDVTQGARPJ-UHFFFAOYSA-N
XLogP6.88
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 163281077
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[2-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175049108
N-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163280704
N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 139504689
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
CID 86292311
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[3-[2-[4-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 157380579
2-N-[3-[(dimethylamino)methyl]phenyl]-4-N-[2-fluoro-5-(methylamino)phenyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;prop-2-enal;3,3,3-trifluoroprop-1-ene
CID 163280582
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 163280650) is N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN(C)C)cc3)ncc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is FGEGUDVTQGARPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-4-26(38)34-23-6-5-7-24(16-23)39-27-25(20-10-12-21(13-11-20)29(30,31)32)17-33-28(36-27)35-22-14-8-19(9-15-22)18-37(2)3/h4-17H,1,18H2,2-3H3,(H,34,38)(H,33,35,36).
What are the key properties of N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 533.55 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(dimethylamino)methyl]anilino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 163280650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).