N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide

C59H65N15O2 — CID 134511887

About N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide

N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide (PubChem CID 134511887) has the molecular formula C59H65N15O2 and a molecular weight of 1016.27 g/mol. Its IUPAC name is N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
• PubChem CID: 134511887
• Molecular Formula: C59H65N15O2
• Molecular Weight: 1016.27 g/mol
• Exact Mass: 1015.54
• IUPAC Name: N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2ccnc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6nc(Nc7cccc(N8CCN(C)CC8)c7)ncc6Nc6ccc(N7CCN(C)CC7)cc6)c5)C4)c3)n2)c1
• InChI: InChI=1S/C59H65N15O2/c1-6-55(75)63-45-13-7-11-42(35-45)52-23-24-60-58(67-52)65-48-16-10-18-51(38-48)74-34-29-71(5)54(40-74)41(2)57(76)64-46-14-8-12-43(36-46)56-53(62-44-19-21-49(22-20-44)72-30-25-69(3)26-31-72)39-61-59(68-56)66-47-15-9-17-50(37-47)73-32-27-70(4)28-33-73/h6-24,35-39,54,62H,1-2,25-34,40H2,3-5H3,(H,63,75)(H,64,76)(H,60,65,67)(H,61,66,68)
• InChIKey: YGFPSJPDTWKHDW-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 165.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.27
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide (CID 134511887) is N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccnc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6nc(Nc7cccc(N8CCN(C)CC8)c7)ncc6Nc6ccc(N7CCN(C)CC7)cc6)c5)C4)c3)n2)c1.

What is the InChIKey of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

The InChIKey is YGFPSJPDTWKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65N15O2/c1-6-55(75)63-45-13-7-11-42(35-45)52-23-24-60-58(67-52)65-48-16-10-18-51(38-48)74-34-29-71(5)54(40-74)41(2)57(76)64-46-14-8-12-43(36-46)56-53(62-44-19-21-49(22-20-44)72-30-25-69(3)26-31-72)39-61-59(68-56)66-47-15-9-17-50(37-47)73-32-27-70(4)28-33-73/h6-24,35-39,54,62H,1-2,25-34,40H2,3-5H3,(H,63,75)(H,64,76)(H,60,65,67)(H,61,66,68).

What are the key properties of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide?

N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide has a molecular weight of 1016.27 g/mol, XLogP of 8.77, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide is sourced from PubChem (CID 134511887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).