1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C31H37FN4O5 — CID 158783872

IUPAC1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F
InChIInChI=1S/C31H37FN4O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31/h5,7-8,10-15,19H,1,6,9,16-18,20-21H2,2-4H3,(H2,33,34,35,36)
InChIKeyIRKUVCBRGDFAPM-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.32
Rot. Bonds14

About 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 158783872) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one
PubChem CID158783872
Molecular FormulaC31H37FN4O5
Molecular Weight564.66 g/mol
Exact Mass564.27
IUPAC Name1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F
InChIInChI=1S/C31H37FN4O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31/h5,7-8,10-15,19H,1,6,9,16-18,20-21H2,2-4H3,(H2,33,34,35,36)
InChIKeyIRKUVCBRGDFAPM-UHFFFAOYSA-N
XLogP6.32
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 158783872) is 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F.
What is the InChIKey of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
The InChIKey is IRKUVCBRGDFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31/h5,7-8,10-15,19H,1,6,9,16-18,20-21H2,2-4H3,(H2,33,34,35,36).
What are the key properties of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one?
1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 564.66 g/mol, XLogP of 6.32, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 158783872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).