1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C128H131Cl3N28O5 — CID 158744219

About 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158744219) has the molecular formula C128H131Cl3N28O5 and a molecular weight of 2248.01 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158744219
• Molecular Formula: C128H131Cl3N28O5
• Molecular Weight: 2248.01 g/mol
• Exact Mass: 2244.99
• IUPAC Name: 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(C2=NC(Nc3cccc(N4CCN(C)CC4)c3)=NC3NN=CC23)c1
• InChI: InChI=1S/C26H25ClN6O.C26H29N7O.C26H26N6O.C25H26ClN5O.C25H25ClN4O/c1-2-21(34)15-17-8-6-9-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-10-7-11-20(16-19)33-12-4-3-5-13-33;1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33;1-2-22(33)15-18-8-6-9-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-10-7-11-21(16-20)32-12-4-3-5-13-32;1-3-22(32)15-18-6-4-7-19(14-18)24-23(26)17-27-25(29-24)28-20-8-5-9-21(16-20)31-12-10-30(2)11-13-31;1-2-22(31)15-18-8-6-9-19(14-18)24-23(26)17-27-25(29-24)28-20-10-7-11-21(16-20)30-12-4-3-5-13-30/h2,6-11,14,16H,1,3-5,12-13,15H2,(H2,28,29,30,31,32);3-9,14,16-17,23,25,31H,1,10-13,15H2,2H3,(H,28,30);2,6-11,14,16-17H,1,3-5,12-13,15H2,(H2,27,28,29,30,31);3-9,14,16-17H,1,10-13,15H2,2H3,(H,27,28,29);2,6-11,14,16-17H,1,3-5,12-13,15H2,(H,27,28,29)
• InChIKey: IMRIRVNWNOCCQY-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 377.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.01
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158744219) is 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-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-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(C2=NC(Nc3cccc(N4CCN(C)CC4)c3)=NC3NN=CC23)c1.

What is the InChIKey of 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is IMRIRVNWNOCCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O.C26H29N7O.C26H26N6O.C25H26ClN5O.C25H25ClN4O/c1-2-21(34)15-17-8-6-9-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-10-7-11-20(16-19)33-12-4-3-5-13-33;1-3-22(34)15-18-6-4-7-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-8-5-9-21(16-20)33-12-10-32(2)11-13-33;1-2-22(33)15-18-8-6-9-19(14-18)24-23-17-27-31-25(23)30-26(29-24)28-20-10-7-11-21(16-20)32-12-4-3-5-13-32;1-3-22(32)15-18-6-4-7-19(14-18)24-23(26)17-27-25(29-24)28-20-8-5-9-21(16-20)31-12-10-30(2)11-13-31;1-2-22(31)15-18-8-6-9-19(14-18)24-23(26)17-27-25(29-24)28-20-10-7-11-21(16-20)30-12-4-3-5-13-30/h2,6-11,14,16H,1,3-5,12-13,15H2,(H2,28,29,30,31,32);3-9,14,16-17,23,25,31H,1,10-13,15H2,2H3,(H,28,30);2,6-11,14,16-17H,1,3-5,12-13,15H2,(H2,27,28,29,30,31);3-9,14,16-17H,1,10-13,15H2,2H3,(H,27,28,29);2,6-11,14,16-17H,1,3-5,12-13,15H2,(H,27,28,29).

What are the key properties of 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2248.01 g/mol, XLogP of 23.71, 34 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-chloro-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[3-(4-methylpiperazin-1-yl)anilino]-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158744219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).