4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine

C67H82N12O4 — CID 123836601

About 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine

4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 123836601) has the molecular formula C67H82N12O4 and a molecular weight of 1119.47 g/mol. Its IUPAC name is 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 123836601
• Molecular Formula: C67H82N12O4
• Molecular Weight: 1119.47 g/mol
• Exact Mass: 1118.66
• IUPAC Name: 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: CCCN(C)CCCN1CCN(c2cc(-c3ccnc(NC(c4cccc(OC)c4)C4CCN4CCCN4CCN(c5cc(-c6ccnc(NCc7cccc(OC)c7)n6)cc6ccc(OC)cc56)CC4)n3)cc3ccc(OC)cc23)CC1
• InChI: InChI=1S/C67H82N12O4/c1-7-25-74(2)26-10-27-75-31-35-78(36-32-75)64-44-53(41-50-17-19-57(83-6)46-59(50)64)61-21-24-69-67(72-61)73-65(51-13-9-15-55(42-51)81-4)62-22-30-77(62)29-11-28-76-33-37-79(38-34-76)63-43-52(40-49-16-18-56(82-5)45-58(49)63)60-20-23-68-66(71-60)70-47-48-12-8-14-54(39-48)80-3/h8-9,12-21,23-24,39-46,62,65H,7,10-11,22,25-38,47H2,1-6H3,(H,68,70,71)(H,69,72,73)
• InChIKey: MMJNBPASTFWYKI-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.47
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine (CID 123836601) is 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine.

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

The canonical SMILES for 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is CCCN(C)CCCN1CCN(c2cc(-c3ccnc(NC(c4cccc(OC)c4)C4CCN4CCCN4CCN(c5cc(-c6ccnc(NCc7cccc(OC)c7)n6)cc6ccc(OC)cc56)CC4)n3)cc3ccc(OC)cc23)CC1.

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

The InChIKey is MMJNBPASTFWYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H82N12O4/c1-7-25-74(2)26-10-27-75-31-35-78(36-32-75)64-44-53(41-50-17-19-57(83-6)46-59(50)64)61-21-24-69-67(72-61)73-65(51-13-9-15-55(42-51)81-4)62-22-30-77(62)29-11-28-76-33-37-79(38-34-76)63-43-52(40-49-16-18-56(82-5)45-58(49)63)60-20-23-68-66(71-60)70-47-48-12-8-14-54(39-48)80-3/h8-9,12-21,23-24,39-46,62,65H,7,10-11,22,25-38,47H2,1-6H3,(H,68,70,71)(H,69,72,73).

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

4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 1119.47 g/mol, XLogP of 10.85, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-4-[4-[3-[2-[[[4-[6-methoxy-4-[4-[3-[methyl(propyl)amino]propyl]piperazin-1-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]-(3-methoxyphenyl)methyl]azetidin-1-yl]propyl]piperazin-1-yl]naphthalen-2-yl]-N-[(3-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 123836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).