4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde

C20H21F4N5O3 — CID 89499748

IUPAC4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde
SMILESCCNc1nc(Nc2c(N3C[C@@H]4C[C@H]3CO4)cc(C=O)c(F)c2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H21F4N5O3/c1-3-25-18-13(20(22,23)24)6-26-19(28-18)27-16-14(29-7-12-5-11(29)9-32-12)4-10(8-30)15(21)17(16)31-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1
InChIKeyANSUYIQVXKJLMN-RYUDHWBXSA-N
MW455.41 g/mol
LogP3.61
Rot. Bonds7

About 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde

4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde (PubChem CID 89499748) has the molecular formula C20H21F4N5O3 and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde
PubChem CID89499748
Molecular FormulaC20H21F4N5O3
Molecular Weight455.41 g/mol
Exact Mass455.16
IUPAC Name4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde
SMILESCCNc1nc(Nc2c(N3C[C@@H]4C[C@H]3CO4)cc(C=O)c(F)c2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H21F4N5O3/c1-3-25-18-13(20(22,23)24)6-26-19(28-18)27-16-14(29-7-12-5-11(29)9-32-12)4-10(8-30)15(21)17(16)31-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1
InChIKeyANSUYIQVXKJLMN-RYUDHWBXSA-N
XLogP3.61
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde with MolForge

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Related Compounds

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-methoxy-2-(oxetan-3-yl)-3H-isoindol-1-one
CID 71577905
4-N-ethyl-2-N-[3-fluoro-2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 122583452
2-N-(2-cyclopropylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419813
3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
CID 140825965
4-N-ethyl-2-N-[5-methyl-1-[(2R)-2-methylcyclopropyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606154
2-N-(2-cyclopropyl-5-methylpyrazol-3-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 165042689
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 78119128
2-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 130384848
5-(5-fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde?
The IUPAC name of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde (CID 89499748) is 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde.
What is the SMILES notation for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde?
The canonical SMILES for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde is CCNc1nc(Nc2c(N3C[C@@H]4C[C@H]3CO4)cc(C=O)c(F)c2OC)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde?
The InChIKey is ANSUYIQVXKJLMN-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H21F4N5O3/c1-3-25-18-13(20(22,23)24)6-26-19(28-18)27-16-14(29-7-12-5-11(29)9-32-12)4-10(8-30)15(21)17(16)31-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3,(H2,25,26,27,28)/t11-,12-/m0/s1.
What are the key properties of 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde?
4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde has a molecular weight of 455.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methoxy-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzaldehyde is sourced from PubChem (CID 89499748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).