1-[3-[5-chloro-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

C118H114Cl2FN27O5 — CID 161441556

About 1-[3-[5-chloro-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-chloro-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 161441556) has the molecular formula C118H114Cl2FN27O5 and a molecular weight of 2080.30 g/mol. Its IUPAC name is 1-[3-[5-chloro-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-chloro-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: 161441556
• Molecular Formula: C118H114Cl2FN27O5
• Molecular Weight: 2080.30 g/mol
• Exact Mass: 2077.89
• IUPAC Name: 1-[3-[5-chloro-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(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)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C26H25FN6O.C26H27N7O.C26H26N6O.C25H25ClN4O.C15H11ClN4O/c1-2-20(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;1-2-22(31)16-18-7-6-8-19(15-18)24-23(26)17-27-25(29-24)28-20-9-11-21(12-10-20)30-13-4-3-5-14-30;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2,6-10,13,15-16H,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);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29);2-6,8H,1,7H2,(H,17,18,19,20)
• InChIKey: VZIKDDMKWZIGAU-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 393.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.30
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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-chloro-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-chloro-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 161441556) is 1-[3-[5-chloro-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-chloro-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-chloro-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(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)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ncc23)c1.

What is the InChIKey of 1-[3-[5-chloro-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 VZIKDDMKWZIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C26H27N7O.C26H26N6O.C25H25ClN4O.C15H11ClN4O/c1-2-20(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;1-2-22(31)16-18-7-6-8-19(15-18)24-23(26)17-27-25(29-24)28-20-9-11-21(12-10-20)30-13-4-3-5-14-30;1-2-11(21)7-9-4-3-5-10(6-9)13-12-8-17-20-14(12)19-15(16)18-13/h2,6-10,13,15-16H,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);2,6-12,15,17H,1,3-5,13-14,16H2,(H,27,28,29);2-6,8H,1,7H2,(H,17,18,19,20).

What are the key properties of 1-[3-[5-chloro-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-chloro-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 2080.30 g/mol, XLogP of 22.85, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-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 161441556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).