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

C131H121Cl2F4N25O7 — CID 157049335

IUPAC1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
SMILES[C-]#[N+]c1cnc(Nc2ccc(Cl)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(F)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(O)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(Cl)c(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(OC)c(CC(=O)C=C)c1
InChIInChI=1S/C27H27N5O2.C26H23ClFN5O.C26H24ClN5O.C26H23F2N5O.C26H24FN5O2/c1-4-23(33)16-20-15-19(11-12-25(20)34-3)26-24(28-2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-3-21(34)13-17-11-18(14-19(28)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(27)24(15-20)33-9-5-4-6-10-33;1-3-22(33)15-19-14-18(10-11-23(19)27)25-24(28-2)17-29-26(31-25)30-20-8-7-9-21(16-20)32-12-5-4-6-13-32;1-3-21(34)13-17-11-18(14-19(27)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(28)24(15-20)33-9-5-4-6-10-33;1-3-21(33)13-17-11-18(14-19(27)12-17)25-22(28-2)16-29-26(31-25)30-20-7-8-24(34)23(15-20)32-9-5-4-6-10-32/h4,8-12,15,17-18H,1,5-7,13-14,16H2,3H3,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-11,14,16-17H,1,4-6,12-13,15H2,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-8,11-12,14-16,34H,1,4-6,9-10,13H2,(H,29,30,31)
InChIKeyAAAAPUBEFYUOKW-UHFFFAOYSA-N
MW2304.47 g/mol
LogP30.21
Rot. Bonds36

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

1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one (PubChem CID 157049335) has the molecular formula C131H121Cl2F4N25O7 and a molecular weight of 2304.47 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
PubChem CID157049335
Molecular FormulaC131H121Cl2F4N25O7
Molecular Weight2304.47 g/mol
Exact Mass2301.92
IUPAC Name1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one
SMILES[C-]#[N+]c1cnc(Nc2ccc(Cl)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(F)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(O)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(Cl)c(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(OC)c(CC(=O)C=C)c1
InChIInChI=1S/C27H27N5O2.C26H23ClFN5O.C26H24ClN5O.C26H23F2N5O.C26H24FN5O2/c1-4-23(33)16-20-15-19(11-12-25(20)34-3)26-24(28-2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-3-21(34)13-17-11-18(14-19(28)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(27)24(15-20)33-9-5-4-6-10-33;1-3-22(33)15-19-14-18(10-11-23(19)27)25-24(28-2)17-29-26(31-25)30-20-8-7-9-21(16-20)32-12-5-4-6-13-32;1-3-21(34)13-17-11-18(14-19(27)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(28)24(15-20)33-9-5-4-6-10-33;1-3-21(33)13-17-11-18(14-19(27)12-17)25-22(28-2)16-29-26(31-25)30-20-7-8-24(34)23(15-20)32-9-5-4-6-10-32/h4,8-12,15,17-18H,1,5-7,13-14,16H2,3H3,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-11,14,16-17H,1,4-6,12-13,15H2,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-8,11-12,14-16,34H,1,4-6,9-10,13H2,(H,29,30,31)
InChIKeyAAAAPUBEFYUOKW-UHFFFAOYSA-N
XLogP30.21
TPSA341.86 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.47
LogP ≤ 530.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-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-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one (CID 157049335) is 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one is [C-]#[N+]c1cnc(Nc2ccc(Cl)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(F)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2ccc(O)c(N3CCCCC3)c2)nc1-c1cc(F)cc(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(Cl)c(CC(=O)C=C)c1.[C-]#[N+]c1cnc(Nc2cccc(N3CCCCC3)c2)nc1-c1ccc(OC)c(CC(=O)C=C)c1.
What is the InChIKey of 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
The InChIKey is AAAAPUBEFYUOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C26H23ClFN5O.C26H24ClN5O.C26H23F2N5O.C26H24FN5O2/c1-4-23(33)16-20-15-19(11-12-25(20)34-3)26-24(28-2)18-29-27(31-26)30-21-9-8-10-22(17-21)32-13-6-5-7-14-32;1-3-21(34)13-17-11-18(14-19(28)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(27)24(15-20)33-9-5-4-6-10-33;1-3-22(33)15-19-14-18(10-11-23(19)27)25-24(28-2)17-29-26(31-25)30-20-8-7-9-21(16-20)32-12-5-4-6-13-32;1-3-21(34)13-17-11-18(14-19(27)12-17)25-23(29-2)16-30-26(32-25)31-20-7-8-22(28)24(15-20)33-9-5-4-6-10-33;1-3-21(33)13-17-11-18(14-19(27)12-17)25-22(28-2)16-29-26(31-25)30-20-7-8-24(34)23(15-20)32-9-5-4-6-10-32/h4,8-12,15,17-18H,1,5-7,13-14,16H2,3H3,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-11,14,16-17H,1,4-6,12-13,15H2,(H,29,30,31);3,7-8,11-12,14-16H,1,4-6,9-10,13H2,(H,30,31,32);3,7-8,11-12,14-16,34H,1,4-6,9-10,13H2,(H,29,30,31).
What are the key properties of 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one?
1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one has a molecular weight of 2304.47 g/mol, XLogP of 30.21, 36 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 157049335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).