1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)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

C103H103ClFN23O4 — CID 159346866

About 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)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-(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 159346866) has the molecular formula C103H103ClFN23O4 and a molecular weight of 1781.56 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-(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-(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: 159346866
• Molecular Formula: C103H103ClFN23O4
• Molecular Weight: 1781.56 g/mol
• Exact Mass: 1779.82
• IUPAC Name: 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)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(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/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/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)
• InChIKey: LGVHGWWWXZPOOU-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 321.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.56
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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-(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-(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 159346866) is 1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)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-(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-(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(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-(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 LGVHGWWWXZPOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C26H27N7O.C26H26N6O.C25H25ClN4O/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/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).

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-(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-(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 1781.56 g/mol, XLogP of 19.88, 28 rotatable bonds, 7 hydrogen bond donors, and 24 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-(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 159346866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).