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

C22H20F3N5O2 — CID 59174449

IUPACN-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2/c1-3-19(31)26-12-14-6-4-7-15(10-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-8-5-9-17(11-16)32-2/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyWYCSNQIXUMKZPH-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.79
Rot. Bonds8

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

N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide (PubChem CID 59174449) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
PubChem CID59174449
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3N5O2/c1-3-19(31)26-12-14-6-4-7-15(10-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-8-5-9-17(11-16)32-2/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyWYCSNQIXUMKZPH-UHFFFAOYSA-N
XLogP4.79
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.79
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

Rociletinib
CID 57335384
N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CID 90331177
Jak3-IN-1
CID 92042864
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
2,4-Disubstituted Pyrimidine 2f
CID 5329419
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N4-cyclopropyl-N2-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 132178569
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213
6-[(3-Methoxy-5-trifluoromethylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
CID 457342
N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide (CID 59174449) is N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The InChIKey is WYCSNQIXUMKZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-3-19(31)26-12-14-6-4-7-15(10-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-8-5-9-17(11-16)32-2/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide has a molecular weight of 443.43 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 59174449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).