[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone

C22H20F3N5O3 — CID 59983061

IUPAC[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
SMILESNc1cc(C(=O)N2CCOCC2)cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-3-1-17(2-4-18)29-20-12-19(27-13-28-20)14-9-15(11-16(26)10-14)21(31)30-5-7-32-8-6-30/h1-4,9-13H,5-8,26H2,(H,27,28,29)
InChIKeyKBNLPTPXOZPJOG-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.84
Rot. Bonds5

About [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone

[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59983061) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID59983061
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
SMILESNc1cc(C(=O)N2CCOCC2)cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-3-1-17(2-4-18)29-20-12-19(27-13-28-20)14-9-15(11-16(26)10-14)21(31)30-5-7-32-8-6-30/h1-4,9-13H,5-8,26H2,(H,27,28,29)
InChIKeyKBNLPTPXOZPJOG-UHFFFAOYSA-N
XLogP3.84
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sonidegib
CID 24775005
Gnf-2
CID 5311510
N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
Gne-7915
CID 58539171
Kinase inhibitor, 5
CID 71463554
US11866436, Example 168
CID 164915043
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
Pyridinyl pyrimidine 40
CID 11655925
1,5,6,7-Tetrahydro-1-methyl-2-[2-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]-4H-pyrrolo[3,2-c]pyridin-4-one
CID 25210579
Nav1.7-IN-2
CID 53348208
1-Methyl-5-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 54759168

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone (CID 59983061) is [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone is Nc1cc(C(=O)N2CCOCC2)cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is KBNLPTPXOZPJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-3-1-17(2-4-18)29-20-12-19(27-13-28-20)14-9-15(11-16(26)10-14)21(31)30-5-7-32-8-6-30/h1-4,9-13H,5-8,26H2,(H,27,28,29).
What are the key properties of [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone?
[3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 459.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59983061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).