1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C132H138ClF2N21O6 — CID 157438713

IUPAC1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCCCC3)c2)ncc1C
InChIInChI=1S/C27H27N5O.C27H30N4O2.C26H27ClN4O.2C26H27FN4O/c1-4-23(33)15-20-11-12-25(28-3)24(16-20)26-19(2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-4-23(32)15-20-11-12-25(33-3)24(16-20)26-19(2)18-28-27(30-26)29-21-9-8-10-22(17-21)31-13-6-5-7-14-31;2*1-3-22(32)14-19-10-11-24(27)23(15-19)25-18(2)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-3-22(32)15-19-8-7-9-20(14-19)25-18(2)17-28-26(30-25)29-21-10-11-23(27)24(16-21)31-12-5-4-6-13-31/h4,8-12,16-18H,1,5-7,13-15H2,2H3,(H,29,30,31);4,8-12,16-18H,1,5-7,13-15H2,2-3H3,(H,28,29,30);2*3,7-11,15-17H,1,4-6,12-14H2,2H3,(H,28,29,30);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30)
InChIKeyBRKIVPDNPSXAEF-UHFFFAOYSA-N
MW2188.15 g/mol
LogP28.91
Rot. Bonds36

About 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157438713) has the molecular formula C132H138ClF2N21O6 and a molecular weight of 2188.15 g/mol. Its IUPAC name is 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157438713
Molecular FormulaC132H138ClF2N21O6
Molecular Weight2188.15 g/mol
Exact Mass2186.08
IUPAC Name1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCCCC3)c2)ncc1C
InChIInChI=1S/C27H27N5O.C27H30N4O2.C26H27ClN4O.2C26H27FN4O/c1-4-23(33)15-20-11-12-25(28-3)24(16-20)26-19(2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-4-23(32)15-20-11-12-25(33-3)24(16-20)26-19(2)18-28-27(30-26)29-21-9-8-10-22(17-21)31-13-6-5-7-14-31;2*1-3-22(32)14-19-10-11-24(27)23(15-19)25-18(2)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-3-22(32)15-19-8-7-9-20(14-19)25-18(2)17-28-26(30-25)29-21-10-11-23(27)24(16-21)31-12-5-4-6-13-31/h4,8-12,16-18H,1,5-7,13-15H2,2H3,(H,29,30,31);4,8-12,16-18H,1,5-7,13-15H2,2-3H3,(H,28,29,30);2*3,7-11,15-17H,1,4-6,12-14H2,2H3,(H,28,29,30);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30)
InChIKeyBRKIVPDNPSXAEF-UHFFFAOYSA-N
XLogP28.91
TPSA304.19 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002188.15
LogP ≤ 528.91
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-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-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-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157438713) is 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1ccc(OC)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCCCC3)c2)ncc1C.
What is the InChIKey of 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is BRKIVPDNPSXAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.C27H30N4O2.C26H27ClN4O.2C26H27FN4O/c1-4-23(33)15-20-11-12-25(28-3)24(16-20)26-19(2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-4-23(32)15-20-11-12-25(33-3)24(16-20)26-19(2)18-28-27(30-26)29-21-9-8-10-22(17-21)31-13-6-5-7-14-31;2*1-3-22(32)14-19-10-11-24(27)23(15-19)25-18(2)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-3-22(32)15-19-8-7-9-20(14-19)25-18(2)17-28-26(30-25)29-21-10-11-23(27)24(16-21)31-12-5-4-6-13-31/h4,8-12,16-18H,1,5-7,13-15H2,2H3,(H,29,30,31);4,8-12,16-18H,1,5-7,13-15H2,2-3H3,(H,28,29,30);2*3,7-11,15-17H,1,4-6,12-14H2,2H3,(H,28,29,30);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30).
What are the key properties of 1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[4-chloro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2188.15 g/mol, XLogP of 28.91, 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-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-methoxy-3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157438713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).