N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide

C53H60N12O7 — CID 91054765

About N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide

N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide (PubChem CID 91054765) has the molecular formula C53H60N12O7 and a molecular weight of 977.14 g/mol. Its IUPAC name is N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
• PubChem CID: 91054765
• Molecular Formula: C53H60N12O7
• Molecular Weight: 977.14 g/mol
• Exact Mass: 976.47
• IUPAC Name: N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide
• SMILES: COCCOCC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCC(=O)Nc5ccc(-c6ccnc(Nc7ccc(N8CCN(C(=O)CCOC)CC8)cc7)n6)cc5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C53H60N12O7/c1-70-34-23-50(68)64-30-26-62(27-31-64)44-15-11-42(12-16-44)58-52-54-24-21-46(60-52)38-3-7-40(8-4-38)56-48(66)19-20-49(67)57-41-9-5-39(6-10-41)47-22-25-55-53(61-47)59-43-13-17-45(18-14-43)63-28-32-65(33-29-63)51(69)37-72-36-35-71-2/h3-18,21-22,24-25H,19-20,23,26-37H2,1-2H3,(H,56,66)(H,57,67)(H,54,58,60)(H,55,59,61)
• InChIKey: NUWSMQDEKDQYSG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 208.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.14
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The IUPAC name of N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide (CID 91054765) is N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide.

What is the SMILES notation for N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The canonical SMILES for N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide is COCCOCC(=O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCC(=O)Nc5ccc(-c6ccnc(Nc7ccc(N8CCN(C(=O)CCOC)CC8)cc7)n6)cc5)cc4)n3)cc2)CC1.

What is the InChIKey of N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

The InChIKey is NUWSMQDEKDQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N12O7/c1-70-34-23-50(68)64-30-26-62(27-31-64)44-15-11-42(12-16-44)58-52-54-24-21-46(60-52)38-3-7-40(8-4-38)56-48(66)19-20-49(67)57-41-9-5-39(6-10-41)47-22-25-55-53(61-47)59-43-13-17-45(18-14-43)63-28-32-65(33-29-63)51(69)37-72-36-35-71-2/h3-18,21-22,24-25H,19-20,23,26-37H2,1-2H3,(H,56,66)(H,57,67)(H,54,58,60)(H,55,59,61).

What are the key properties of N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide?

N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide has a molecular weight of 977.14 g/mol, XLogP of 6.44, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]-N-[4-[2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]butanediamide is sourced from PubChem (CID 91054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).