[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone

C26H26FN5O3 — CID 22061014

IUPAC[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)Oc1ccc(Nc2nc(Nc3ccc4oc(C(=O)N5CCCC5)cc4c3)ncc2F)cc1
InChIInChI=1S/C26H26FN5O3/c1-16(2)34-20-8-5-18(6-9-20)29-24-21(27)15-28-26(31-24)30-19-7-10-22-17(13-19)14-23(35-22)25(33)32-11-3-4-12-32/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyCGRRMCSBKGMFAD-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.87
Rot. Bonds7

About [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone

[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22061014) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID22061014
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)Oc1ccc(Nc2nc(Nc3ccc4oc(C(=O)N5CCCC5)cc4c3)ncc2F)cc1
InChIInChI=1S/C26H26FN5O3/c1-16(2)34-20-8-5-18(6-9-20)29-24-21(27)15-28-26(31-24)30-19-7-10-22-17(13-19)14-23(35-22)25(33)32-11-3-4-12-32/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,28,29,30,31)
InChIKeyCGRRMCSBKGMFAD-UHFFFAOYSA-N
XLogP5.87
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone (CID 22061014) is [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone is CC(C)Oc1ccc(Nc2nc(Nc3ccc4oc(C(=O)N5CCCC5)cc4c3)ncc2F)cc1.
What is the InChIKey of [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CGRRMCSBKGMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16(2)34-20-8-5-18(6-9-20)29-24-21(27)15-28-26(31-24)30-19-7-10-22-17(13-19)14-23(35-22)25(33)32-11-3-4-12-32/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone?
[5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 475.52 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22061014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).