2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde

C20H21F4N5O3 — CID 130384848

IUPAC2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C20H21F4N5O3/c1-31-16-6-12(17-9-29(10-30)4-5-32-17)14(21)7-15(16)27-19-25-8-13(20(22,23)24)18(28-19)26-11-2-3-11/h6-8,10-11,17H,2-5,9H2,1H3,(H2,25,26,27,28)
InChIKeyXSZPPSZJSNWOJU-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde

2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 130384848) has the molecular formula C20H21F4N5O3 and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID130384848
Molecular FormulaC20H21F4N5O3
Molecular Weight455.41 g/mol
Exact Mass455.16
IUPAC Name2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(C2CN(C=O)CCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C20H21F4N5O3/c1-31-16-6-12(17-9-29(10-30)4-5-32-17)14(21)7-15(16)27-19-25-8-13(20(22,23)24)18(28-19)26-11-2-3-11/h6-8,10-11,17H,2-5,9H2,1H3,(H2,25,26,27,28)
InChIKeyXSZPPSZJSNWOJU-UHFFFAOYSA-N
XLogP3.49
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-difluorophenyl]morpholine-4-carbaldehyde
CID 130384913
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
2-[2-chloro-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384835
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
2-[4-[ethyl-[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(fluoromethoxy)-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384923
3-[2-fluoro-5-(2-fluoroethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 150060228
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
CID 77494999

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde (CID 130384848) is 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde is COc1cc(C2CN(C=O)CCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is XSZPPSZJSNWOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O3/c1-31-16-6-12(17-9-29(10-30)4-5-32-17)14(21)7-15(16)27-19-25-8-13(20(22,23)24)18(28-19)26-11-2-3-11/h6-8,10-11,17H,2-5,9H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 455.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130384848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).