5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane

C27H31FN6O3 — CID 91558535

IUPAC5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
SMILESCC.O=C(NCCN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccccc4)n3)ccc2o1
InChIInChI=1S/C25H25FN6O3.C2H6/c26-20-16-28-25(31-23(20)29-18-4-2-1-3-5-18)30-19-6-7-21-17(14-19)15-22(35-21)24(33)27-8-9-32-10-12-34-13-11-32;1-2/h1-7,14-16H,8-13H2,(H,27,33)(H2,28,29,30,31);1-2H3
InChIKeyGJDXABLSEDOXKR-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.94
Rot. Bonds8

About 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane

5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane (PubChem CID 91558535) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane.

Molecular Properties

Compound Name5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
PubChem CID91558535
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane
SMILESCC.O=C(NCCN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccccc4)n3)ccc2o1
InChIInChI=1S/C25H25FN6O3.C2H6/c26-20-16-28-25(31-23(20)29-18-4-2-1-3-5-18)30-19-6-7-21-17(14-19)15-22(35-21)24(33)27-8-9-32-10-12-34-13-11-32;1-2/h1-7,14-16H,8-13H2,(H,27,33)(H2,28,29,30,31);1-2H3
InChIKeyGJDXABLSEDOXKR-UHFFFAOYSA-N
XLogP4.94
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide
CID 25071615
6-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)indole-1-carboxamide;ethane
CID 91341311
4-(2-anilinopyrimidin-5-yl)-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 97443109
N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
CID 67233855
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
methyl 5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-1-benzofuran-2-carboxylate
CID 66758836
N-(2-morpholin-4-ylethyl)benzo[e][1]benzofuran-2-carboxamide
CID 6460423
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
CID 22061014
[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
3-[6-[[5-fluoro-2-[(2-methoxycarbonyl-1-benzofuran-5-yl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindazol-1-yl]propanoic acid
CID 66759751
5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-benzofuran-2-carboxylic acid
CID 22061034

Frequently Asked Questions

What is the IUPAC name of 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane?
The IUPAC name of 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane (CID 91558535) is 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane.
What is the SMILES notation for 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane?
The canonical SMILES for 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane is CC.O=C(NCCN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccccc4)n3)ccc2o1.
What is the InChIKey of 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane?
The InChIKey is GJDXABLSEDOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3.C2H6/c26-20-16-28-25(31-23(20)29-18-4-2-1-3-5-18)30-19-6-7-21-17(14-19)15-22(35-21)24(33)27-8-9-32-10-12-34-13-11-32;1-2/h1-7,14-16H,8-13H2,(H,27,33)(H2,28,29,30,31);1-2H3.
What are the key properties of 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane?
5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane has a molecular weight of 506.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-anilino-5-fluoropyrimidin-2-yl)amino]-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;ethane is sourced from PubChem (CID 91558535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).