1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C127H128ClF2N21O6 — CID 158759723

IUPAC1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Cl)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(OC)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1ccnc(Nc2cccc(N3CCCCC3)c2)n1
InChIInChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O/c1-3-22(32)16-19-10-11-24(27-2)23(17-19)25-12-13-28-26(30-25)29-20-8-7-9-21(18-20)31-14-5-4-6-15-31;1-3-22(31)16-19-10-11-25(32-2)23(17-19)24-12-13-27-26(29-24)28-20-8-7-9-21(18-20)30-14-5-4-6-15-30;2*1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-21(31)16-18-7-6-8-19(15-18)23-11-12-27-25(29-23)28-20-9-10-22(26)24(17-20)30-13-4-3-5-14-30/h3,7-13,17-18H,1,4-6,14-16H2,(H,28,29,30);3,7-13,17-18H,1,4-6,14-16H2,2H3,(H,27,28,29);2*2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29)
InChIKeyIOMXMOPQBOTVFP-UHFFFAOYSA-N
MW2118.01 g/mol
LogP27.37
Rot. Bonds36

About 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158759723) has the molecular formula C127H128ClF2N21O6 and a molecular weight of 2118.01 g/mol. Its IUPAC name is 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID158759723
Molecular FormulaC127H128ClF2N21O6
Molecular Weight2118.01 g/mol
Exact Mass2116.00
IUPAC Name1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Cl)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(OC)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1ccnc(Nc2cccc(N3CCCCC3)c2)n1
InChIInChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O/c1-3-22(32)16-19-10-11-24(27-2)23(17-19)25-12-13-28-26(30-25)29-20-8-7-9-21(18-20)31-14-5-4-6-15-31;1-3-22(31)16-19-10-11-25(32-2)23(17-19)24-12-13-27-26(29-24)28-20-8-7-9-21(18-20)30-14-5-4-6-15-30;2*1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-21(31)16-18-7-6-8-19(15-18)23-11-12-27-25(29-23)28-20-9-10-22(26)24(17-20)30-13-4-3-5-14-30/h3,7-13,17-18H,1,4-6,14-16H2,(H,28,29,30);3,7-13,17-18H,1,4-6,14-16H2,2H3,(H,27,28,29);2*2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29)
InChIKeyIOMXMOPQBOTVFP-UHFFFAOYSA-N
XLogP27.37
TPSA304.19 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.01
LogP ≤ 527.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158759723) is 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(Cl)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(OC)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3ccc(F)c(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1ccnc(Nc2cccc(N3CCCCC3)c2)n1.
What is the InChIKey of 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is IOMXMOPQBOTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O/c1-3-22(32)16-19-10-11-24(27-2)23(17-19)25-12-13-28-26(30-25)29-20-8-7-9-21(18-20)31-14-5-4-6-15-31;1-3-22(31)16-19-10-11-25(32-2)23(17-19)24-12-13-27-26(29-24)28-20-8-7-9-21(18-20)30-14-5-4-6-15-30;2*1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-21(31)16-18-7-6-8-19(15-18)23-11-12-27-25(29-23)28-20-9-10-22(26)24(17-20)30-13-4-3-5-14-30/h3,7-13,17-18H,1,4-6,14-16H2,(H,28,29,30);3,7-13,17-18H,1,4-6,14-16H2,2H3,(H,27,28,29);2*2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29).
What are the key properties of 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2118.01 g/mol, XLogP of 27.37, 36 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158759723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).