1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one

C129H121ClF8N16O6 — CID 157345055

IUPAC1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C33H33FN4O2.C32H29ClF2N4O.C32H29F3N4O.C32H30F2N4O2/c1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-28(40)17-22-14-23(18-26(35)16-22)31-24(13-21-7-6-8-25(34)15-21)20-36-32(38-31)37-27-9-10-29(33)30(19-27)39-11-4-3-5-12-39;1-2-28(40)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-36-32(38-31)37-27-9-10-29(35)30(19-27)39-11-4-3-5-12-39;1-2-28(39)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-35-32(37-31)36-27-9-10-30(40)29(19-27)38-11-4-3-5-12-38/h3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-10,14-16,18-20H,1,3-5,11-13,17H2,(H,36,37,38);2,6-10,14-16,18-20,40H,1,3-5,11-13,17H2,(H,35,36,37)
InChIKeyBGVZKMYNPOPNFO-UHFFFAOYSA-N
MW2178.93 g/mol
LogP28.54
Rot. Bonds37

About 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one

1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one (PubChem CID 157345055) has the molecular formula C129H121ClF8N16O6 and a molecular weight of 2178.93 g/mol. Its IUPAC name is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
PubChem CID157345055
Molecular FormulaC129H121ClF8N16O6
Molecular Weight2178.93 g/mol
Exact Mass2176.92
IUPAC Name1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C33H33FN4O2.C32H29ClF2N4O.C32H29F3N4O.C32H30F2N4O2/c1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-28(40)17-22-14-23(18-26(35)16-22)31-24(13-21-7-6-8-25(34)15-21)20-36-32(38-31)37-27-9-10-29(33)30(19-27)39-11-4-3-5-12-39;1-2-28(40)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-36-32(38-31)37-27-9-10-29(35)30(19-27)39-11-4-3-5-12-39;1-2-28(39)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-35-32(37-31)36-27-9-10-30(40)29(19-27)38-11-4-3-5-12-38/h3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-10,14-16,18-20H,1,3-5,11-13,17H2,(H,36,37,38);2,6-10,14-16,18-20,40H,1,3-5,11-13,17H2,(H,35,36,37)
InChIKeyBGVZKMYNPOPNFO-UHFFFAOYSA-N
XLogP28.54
TPSA261.94 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002178.93
LogP ≤ 528.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one (CID 157345055) is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The InChIKey is BGVZKMYNPOPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O2.C32H29ClF2N4O.C32H29F3N4O.C32H30F2N4O2/c1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-28(40)17-22-14-23(18-26(35)16-22)31-24(13-21-7-6-8-25(34)15-21)20-36-32(38-31)37-27-9-10-29(33)30(19-27)39-11-4-3-5-12-39;1-2-28(40)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-36-32(38-31)37-27-9-10-29(35)30(19-27)39-11-4-3-5-12-39;1-2-28(39)17-22-14-23(18-26(34)16-22)31-24(13-21-7-6-8-25(33)15-21)20-35-32(37-31)36-27-9-10-30(40)29(19-27)38-11-4-3-5-12-38/h3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-10,14-16,18-20H,1,3-5,11-13,17H2,(H,36,37,38);2,6-10,14-16,18-20,40H,1,3-5,11-13,17H2,(H,35,36,37).
What are the key properties of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one has a molecular weight of 2178.93 g/mol, XLogP of 28.54, 37 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(3-fluorophenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 157345055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).