4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine

C66H80N12O5 — CID 123842848

About 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine

4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 123842848) has the molecular formula C66H80N12O5 and a molecular weight of 1121.44 g/mol. Its IUPAC name is 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 123842848
• Molecular Formula: C66H80N12O5
• Molecular Weight: 1121.44 g/mol
• Exact Mass: 1120.64
• IUPAC Name: 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: COc1cccc(CNc2nccc(-c3cc(N4CCN(CCCN5CCOC(C(Nc6nccc(-c7cc(N8CCN(CCCN(C)C)CC8)c8cc(OC)ccc8c7)n6)c6cccc(OC)c6)C5)CC4)c4cc(OC)ccc4c3)n2)c1
• InChI: InChI=1S/C66H80N12O5/c1-73(2)23-9-24-74-27-31-77(32-28-74)62-42-52(39-49-16-18-56(82-6)44-58(49)62)60-20-22-68-66(71-60)72-64(50-12-8-14-54(40-50)80-4)63-46-76(35-36-83-63)26-10-25-75-29-33-78(34-30-75)61-41-51(38-48-15-17-55(81-5)43-57(48)61)59-19-21-67-65(70-59)69-45-47-11-7-13-53(37-47)79-3/h7-8,11-22,37-44,63-64H,9-10,23-36,45-46H2,1-6H3,(H,67,69,70)(H,68,71,72)
• InChIKey: YMQQERKQAHTHKV-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 141.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.44
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (CID 123842848) is 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is COc1cccc(CNc2nccc(-c3cc(N4CCN(CCCN5CCOC(C(Nc6nccc(-c7cc(N8CCN(CCCN(C)C)CC8)c8cc(OC)ccc8c7)n6)c6cccc(OC)c6)C5)CC4)c4cc(OC)ccc4c3)n2)c1.

What is the InChIKey of 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine?

The InChIKey is YMQQERKQAHTHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80N12O5/c1-73(2)23-9-24-74-27-31-77(32-28-74)62-42-52(39-49-16-18-56(82-6)44-58(49)62)60-20-22-68-66(71-60)72-64(50-12-8-14-54(40-50)80-4)63-46-76(35-36-83-63)26-10-25-75-29-33-78(34-30-75)61-41-51(38-48-15-17-55(81-5)43-57(48)61)59-19-21-67-65(70-59)69-45-47-11-7-13-53(37-47)79-3/h7-8,11-22,37-44,63-64H,9-10,23-36,45-46H2,1-6H3,(H,67,69,70)(H,68,71,72).

What are the key properties of 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine?

4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 1121.44 g/mol, XLogP of 9.69, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[2-[[[4-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]morpholin-4-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 123842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).