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

C127H123Cl6F2N21O6 — CID 158743004

IUPAC1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.2C25H24ClFN4O/c1-3-23(33)14-18-12-19(15-21(13-18)28-2)25-24(27)17-29-26(31-25)30-20-8-7-9-22(16-20)32-10-5-4-6-11-32;1-3-22(32)13-18-12-19(15-23(14-18)33-2)25-24(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-10-5-4-6-11-31;1-2-22(32)13-17-11-18(14-19(26)12-17)24-23(27)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31;1-2-20(32)13-17-9-10-23(27)21(14-17)24-22(26)16-28-25(30-24)29-18-7-6-8-19(15-18)31-11-4-3-5-12-31;1-2-22(32)13-17-11-18(14-19(27)12-17)24-23(26)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31/h3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31);3,7-9,12,14-17H,1,4-6,10-11,13H2,2H3,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30);2,6-10,14-16H,1,3-5,11-13H2,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30)
InChIKeyIMNPIAWEFGQDNP-UHFFFAOYSA-N
MW2290.24 g/mol
LogP30.63
Rot. Bonds36

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

1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 158743004) has the molecular formula C127H123Cl6F2N21O6 and a molecular weight of 2290.24 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
PubChem CID158743004
Molecular FormulaC127H123Cl6F2N21O6
Molecular Weight2290.24 g/mol
Exact Mass2285.81
IUPAC Name1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.2C25H24ClFN4O/c1-3-23(33)14-18-12-19(15-21(13-18)28-2)25-24(27)17-29-26(31-25)30-20-8-7-9-22(16-20)32-10-5-4-6-11-32;1-3-22(32)13-18-12-19(15-23(14-18)33-2)25-24(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-10-5-4-6-11-31;1-2-22(32)13-17-11-18(14-19(26)12-17)24-23(27)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31;1-2-20(32)13-17-9-10-23(27)21(14-17)24-22(26)16-28-25(30-24)29-18-7-6-8-19(15-18)31-11-4-3-5-12-31;1-2-22(32)13-17-11-18(14-19(27)12-17)24-23(26)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31/h3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31);3,7-9,12,14-17H,1,4-6,10-11,13H2,2H3,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30);2,6-10,14-16H,1,3-5,11-13H2,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30)
InChIKeyIMNPIAWEFGQDNP-UHFFFAOYSA-N
XLogP30.63
TPSA304.19 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002290.24
LogP ≤ 530.63
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-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one (CID 158743004) is 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is IMNPIAWEFGQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.2C25H24ClFN4O/c1-3-23(33)14-18-12-19(15-21(13-18)28-2)25-24(27)17-29-26(31-25)30-20-8-7-9-22(16-20)32-10-5-4-6-11-32;1-3-22(32)13-18-12-19(15-23(14-18)33-2)25-24(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-10-5-4-6-11-31;1-2-22(32)13-17-11-18(14-19(26)12-17)24-23(27)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31;1-2-20(32)13-17-9-10-23(27)21(14-17)24-22(26)16-28-25(30-24)29-18-7-6-8-19(15-18)31-11-4-3-5-12-31;1-2-22(32)13-17-11-18(14-19(27)12-17)24-23(26)16-28-25(30-24)29-20-7-6-8-21(15-20)31-9-4-3-5-10-31/h3,7-9,12-13,15-17H,1,4-6,10-11,14H2,(H,29,30,31);3,7-9,12,14-17H,1,4-6,10-11,13H2,2H3,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30);2,6-10,14-16H,1,3-5,11-13H2,(H,28,29,30);2,6-8,11-12,14-16H,1,3-5,9-10,13H2,(H,28,29,30).
What are the key properties of 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one?
1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 2290.24 g/mol, XLogP of 30.63, 36 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 158743004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).