5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide

C28H27FN6O4 — CID 25071615

IUPAC5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc4oc(C(=O)NCCN5CCOCC5)cc4c3)ncc2F)cc1
InChIInChI=1S/C28H27FN6O4/c1-2-13-38-22-6-3-20(4-7-22)32-26-23(29)18-31-28(34-26)33-21-5-8-24-19(16-21)17-25(39-24)27(36)30-9-10-35-11-14-37-15-12-35/h1,3-8,16-18H,9-15H2,(H,30,36)(H2,31,32,33,34)
InChIKeyUWGYDELDQNQURY-UHFFFAOYSA-N
MW530.56 g/mol
LogP3.92
Rot. Bonds10

About 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide

5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide (PubChem CID 25071615) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
PubChem CID25071615
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Name5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
SMILESC#CCOc1ccc(Nc2nc(Nc3ccc4oc(C(=O)NCCN5CCOCC5)cc4c3)ncc2F)cc1
InChIInChI=1S/C28H27FN6O4/c1-2-13-38-22-6-3-20(4-7-22)32-26-23(29)18-31-28(34-26)33-21-5-8-24-19(16-21)17-25(39-24)27(36)30-9-10-35-11-14-37-15-12-35/h1,3-8,16-18H,9-15H2,(H,30,36)(H2,31,32,33,34)
InChIKeyUWGYDELDQNQURY-UHFFFAOYSA-N
XLogP3.92
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
CID 91558535
N-(2-morpholin-4-ylethyl)-4-prop-2-ynoxybenzamide
CID 6471547
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
CID 22061014
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylbenzenethiol
CID 89205381
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
6-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)indole-1-carboxamide;ethane
CID 91341311
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
CID 67233855
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158090231
[5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 158090230
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide (CID 25071615) is 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide is C#CCOc1ccc(Nc2nc(Nc3ccc4oc(C(=O)NCCN5CCOCC5)cc4c3)ncc2F)cc1.
What is the InChIKey of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide?
The InChIKey is UWGYDELDQNQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-2-13-38-22-6-3-20(4-7-22)32-26-23(29)18-31-28(34-26)33-21-5-8-24-19(16-21)17-25(39-24)27(36)30-9-10-35-11-14-37-15-12-35/h1,3-8,16-18H,9-15H2,(H,30,36)(H2,31,32,33,34).
What are the key properties of 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide?
5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 25071615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).