7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine

C56H54F3N11O2S — CID 143177799

About 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine

7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine (PubChem CID 143177799) has the molecular formula C56H54F3N11O2S and a molecular weight of 1002.18 g/mol. Its IUPAC name is 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine
• PubChem CID: 143177799
• Molecular Formula: C56H54F3N11O2S
• Molecular Weight: 1002.18 g/mol
• Exact Mass: 1001.41
• IUPAC Name: 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine
• SMILES: CCN(c1ccc2c(c1)OCO2)c1nc(N2CCN(c3cc(C(F)(F)F)cc(-c4ccc5c(Nc6cccc7c6CCCC7)nc(N6CCN(c7ccccc7SC)CC6)nc5c4)n3)CC2)nc2ccccc12
• InChI: InChI=1S/C56H54F3N11O2S/c1-3-70(39-20-22-48-49(34-39)72-35-71-48)53-42-14-6-7-15-44(42)62-55(65-53)69-29-25-67(26-30-69)51-33-38(56(57,58)59)32-45(60-51)37-19-21-41-46(31-37)63-54(64-52(41)61-43-16-10-12-36-11-4-5-13-40(36)43)68-27-23-66(24-28-68)47-17-8-9-18-50(47)73-2/h6-10,12,14-22,31-34H,3-5,11,13,23-30,35H2,1-2H3,(H,61,63,64)
• InChIKey: JXJYZCYQIBCKLR-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.18
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine?

The IUPAC name of 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine (CID 143177799) is 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine.

What is the SMILES notation for 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine?

The canonical SMILES for 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine is CCN(c1ccc2c(c1)OCO2)c1nc(N2CCN(c3cc(C(F)(F)F)cc(-c4ccc5c(Nc6cccc7c6CCCC7)nc(N6CCN(c7ccccc7SC)CC6)nc5c4)n3)CC2)nc2ccccc12.

What is the InChIKey of 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine?

The InChIKey is JXJYZCYQIBCKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54F3N11O2S/c1-3-70(39-20-22-48-49(34-39)72-35-71-48)53-42-14-6-7-15-44(42)62-55(65-53)69-29-25-67(26-30-69)51-33-38(56(57,58)59)32-45(60-51)37-19-21-41-46(31-37)63-54(64-52(41)61-43-16-10-12-36-11-4-5-13-40(36)43)68-27-23-66(24-28-68)47-17-8-9-18-50(47)73-2/h6-10,12,14-22,31-34H,3-5,11,13,23-30,35H2,1-2H3,(H,61,63,64).

What are the key properties of 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine?

7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine has a molecular weight of 1002.18 g/mol, XLogP of 11.54, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[4-[4-[1,3-benzodioxol-5-yl(ethyl)amino]quinazolin-2-yl]piperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-amine is sourced from PubChem (CID 143177799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).