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

C68H84N12O4 — CID 123528318

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

4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 123528318) has the molecular formula C68H84N12O4 and a molecular weight of 1133.50 g/mol. Its IUPAC name is 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 123528318
• Molecular Formula: C68H84N12O4
• Molecular Weight: 1133.50 g/mol
• Exact Mass: 1132.67
• IUPAC Name: 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: CCN(CC)CCCN1CCN(c2cc(-c3ccnc(NC(c4cccc(OC)c4)C4CCN(CCCN5CCN(c6cc(-c7ccnc(NCc8cccc(OC)c8)n7)cc7ccc(OC)cc67)CC5)C4)n3)cc3ccc(OC)cc23)CC1
• InChI: InChI=1S/C68H84N12O4/c1-7-75(8-2)26-11-27-76-31-35-80(36-32-76)65-44-55(41-51-18-20-59(84-6)46-61(51)65)63-22-25-70-68(73-63)74-66(52-14-10-16-57(42-52)82-4)53-23-30-78(48-53)29-12-28-77-33-37-79(38-34-77)64-43-54(40-50-17-19-58(83-5)45-60(50)64)62-21-24-69-67(72-62)71-47-49-13-9-15-56(39-49)81-3/h9-10,13-22,24-25,39-46,53,66H,7-8,11-12,23,26-38,47-48H2,1-6H3,(H,69,71,72)(H,70,73,74)
• InChIKey: QKTHIOPMCXHNCG-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.50
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (CID 123528318) is 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-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-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is CCN(CC)CCCN1CCN(c2cc(-c3ccnc(NC(c4cccc(OC)c4)C4CCN(CCCN5CCN(c6cc(-c7ccnc(NCc8cccc(OC)c8)n7)cc7ccc(OC)cc67)CC5)C4)n3)cc3ccc(OC)cc23)CC1.

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

The InChIKey is QKTHIOPMCXHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N12O4/c1-7-75(8-2)26-11-27-76-31-35-80(36-32-76)65-44-55(41-51-18-20-59(84-6)46-61(51)65)63-22-25-70-68(73-63)74-66(52-14-10-16-57(42-52)82-4)53-23-30-78(48-53)29-12-28-77-33-37-79(38-34-77)64-43-54(40-50-17-19-58(83-5)45-60(50)64)62-21-24-69-67(72-62)71-47-49-13-9-15-56(39-49)81-3/h9-10,13-22,24-25,39-46,53,66H,7-8,11-12,23,26-38,47-48H2,1-6H3,(H,69,71,72)(H,70,73,74).

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

4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 1133.50 g/mol, XLogP of 11.09, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[3-[[[4-[4-[4-[3-(diethylamino)propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperazin-1-yl]-6-methoxynaphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 123528318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).