1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C146H138Cl2FN29O6 — CID 158849803

About 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158849803) has the molecular formula C146H138Cl2FN29O6 and a molecular weight of 2484.81 g/mol. Its IUPAC name is 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158849803
• Molecular Formula: C146H138Cl2FN29O6
• Molecular Weight: 2484.81 g/mol
• Exact Mass: 2482.07
• IUPAC Name: 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C32H32N4O.C26H25FN6O.C26H27N7O.C26H26N6O.C21H17ClN2O.C15H11ClN4O/c1-2-30(37)22-25-12-9-13-26(21-25)31-27(20-24-10-5-3-6-11-24)23-33-32(35-31)34-28-14-16-29(17-15-28)36-18-7-4-8-19-36;1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-23(22(27)15-19)33-11-4-3-5-12-33;1-3-22(34)16-18-5-4-6-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-7-9-21(10-8-20)33-13-11-32(2)12-14-33;1-2-22(33)16-18-7-6-8-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-9-11-21(12-10-20)32-13-4-3-5-14-32;1-2-19(25)13-16-9-6-10-17(12-16)20-18(14-23-21(22)24-20)11-15-7-4-3-5-8-15;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2-3,5-6,9-17,21,23H,1,4,7-8,18-20,22H2,(H,33,34,35);2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32);3-10,15,17H,1,11-14,16H2,2H3,(H2,27,28,29,30,31);2,6-12,15,17H,1,3-5,13-14,16H2,(H2,27,28,29,30,31);2-10,12,14H,1,11,13H2;2-6,8H,1,7H2,(H,17,18,19,20)
• InChIKey: IZHMCFBKJRTJTC-UHFFFAOYSA-N
• XLogP: 28.48
• TPSA: 436.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.81
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158849803) is 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Cl)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Cl)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCCCC4)cc3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1.

What is the InChIKey of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is IZHMCFBKJRTJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O.C26H25FN6O.C26H27N7O.C26H26N6O.C21H17ClN2O.C15H11ClN4O/c1-2-30(37)22-25-12-9-13-26(21-25)31-27(20-24-10-5-3-6-11-24)23-33-32(35-31)34-28-14-16-29(17-15-28)36-18-7-4-8-19-36;1-2-20(34)14-17-7-6-8-18(13-17)24-21-16-28-32-25(21)31-26(30-24)29-19-9-10-23(22(27)15-19)33-11-4-3-5-12-33;1-3-22(34)16-18-5-4-6-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-7-9-21(10-8-20)33-13-11-32(2)12-14-33;1-2-22(33)16-18-7-6-8-19(15-18)24-23-17-27-31-25(23)30-26(29-24)28-20-9-11-21(12-10-20)32-13-4-3-5-14-32;1-2-19(25)13-16-9-6-10-17(12-16)20-18(14-23-21(22)24-20)11-15-7-4-3-5-8-15;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2-3,5-6,9-17,21,23H,1,4,7-8,18-20,22H2,(H,33,34,35);2,6-10,13,15-16H,1,3-5,11-12,14H2,(H2,28,29,30,31,32);3-10,15,17H,1,11-14,16H2,2H3,(H2,27,28,29,30,31);2,6-12,15,17H,1,3-5,13-14,16H2,(H2,27,28,29,30,31);2-10,12,14H,1,11,13H2;2-6,8H,1,7H2,(H,17,18,19,20).

What are the key properties of 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2484.81 g/mol, XLogP of 28.48, 40 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-benzyl-2-chloropyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158849803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).