2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C23H25FN6O3 — CID 118729110

IUPAC2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H25FN6O3/c1-25-21(31)15-33-19-4-2-3-17(13-19)28-23-26-14-20(24)22(29-23)27-16-5-7-18(8-6-16)30-9-11-32-12-10-30/h2-8,13-14H,9-12,15H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyPQFFXWQWRVUZBP-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.06
Rot. Bonds8

About 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 118729110) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID118729110
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H25FN6O3/c1-25-21(31)15-33-19-4-2-3-17(13-19)28-23-26-14-20(24)22(29-23)27-16-5-7-18(8-6-16)30-9-11-32-12-10-30/h2-8,13-14H,9-12,15H2,1H3,(H,25,31)(H2,26,27,28,29)
InChIKeyPQFFXWQWRVUZBP-UHFFFAOYSA-N
XLogP3.06
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 57335384
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CID 68165311
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CID 68165338
1-[4-[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 118729110) is 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is PQFFXWQWRVUZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-25-21(31)15-33-19-4-2-3-17(13-19)28-23-26-14-20(24)22(29-23)27-16-5-7-18(8-6-16)30-9-11-32-12-10-30/h2-8,13-14H,9-12,15H2,1H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 452.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 118729110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).