1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one

C37H40FN5O3 — CID 159410309

IUPAC1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C37H40FN5O3/c1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42/h3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41)
InChIKeyWGEVPIUFTKBBQK-UHFFFAOYSA-N
MW621.76 g/mol
LogP6.75
Rot. Bonds11

About 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one

1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 159410309) has the molecular formula C37H40FN5O3 and a molecular weight of 621.76 g/mol. Its IUPAC name is 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
PubChem CID159410309
Molecular FormulaC37H40FN5O3
Molecular Weight621.76 g/mol
Exact Mass621.31
IUPAC Name1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C37H40FN5O3/c1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42/h3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41)
InChIKeyWGEVPIUFTKBBQK-UHFFFAOYSA-N
XLogP6.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (CID 159410309) is 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is WGEVPIUFTKBBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O3/c1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42/h3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41).
What are the key properties of 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 621.76 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 159410309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).