1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C26H28N4O — CID 161146229

IUPAC1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C26H28N4O/c1-3-24(31)16-20-9-7-10-21(15-20)25-19(2)18-27-26(29-25)28-22-11-8-12-23(17-22)30-13-5-4-6-14-30/h3,7-12,15,17-18H,1,4-6,13-14,16H2,2H3,(H,27,28,29)
InChIKeyFVOYTUIRLYFHCO-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.48
Rot. Bonds7

About 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161146229) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID161146229
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C26H28N4O/c1-3-24(31)16-20-9-7-10-21(15-20)25-19(2)18-27-26(29-25)28-22-11-8-12-23(17-22)30-13-5-4-6-14-30/h3,7-12,15,17-18H,1,4-6,13-14,16H2,2H3,(H,27,28,29)
InChIKeyFVOYTUIRLYFHCO-UHFFFAOYSA-N
XLogP5.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146233
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
CID 158669123
1-[3-[5-fluoro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-isocyanophenyl]but-3-en-2-one
CID 158749916
1-[3-fluoro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158902056
1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160714945
1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159991280
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159141230
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157338088
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161146229) is 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.
What is the InChIKey of 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is FVOYTUIRLYFHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-3-24(31)16-20-9-7-10-21(15-20)25-19(2)18-27-26(29-25)28-22-11-8-12-23(17-22)30-13-5-4-6-14-30/h3,7-12,15,17-18H,1,4-6,13-14,16H2,2H3,(H,27,28,29).
What are the key properties of 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 412.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161146229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).