3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide

C63H61F3N12O2 — CID 134277053

About 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide (PubChem CID 134277053) has the molecular formula C63H61F3N12O2 and a molecular weight of 1075.26 g/mol. Its IUPAC name is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
• PubChem CID: 134277053
• Molecular Formula: C63H61F3N12O2
• Molecular Weight: 1075.26 g/mol
• Exact Mass: 1074.50
• IUPAC Name: 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cnc(N)c5ncccc45)c(C)c(CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc(N)c8ncccc78)c6)cc5C(F)(F)F)CC4)c3)cc2)CC1
• InChI: InChI=1S/C63H61F3N12O2/c1-4-75-25-29-77(30-26-75)39-43-10-18-52(19-11-43)73-62(80)51-34-45(14-16-49-38-72-60(68)58-55(49)8-6-23-70-58)42(3)46(35-51)21-24-76-27-31-78(32-28-76)40-50-17-20-53(36-56(50)63(64,65)66)74-61(79)47-12-9-41(2)44(33-47)13-15-48-37-71-59(67)57-54(48)7-5-22-69-57/h5-12,17-20,22-23,33-38H,4,21,24-32,39-40H2,1-3H3,(H2,67,71)(H2,68,72)(H,73,80)(H,74,79)
• InChIKey: VCIYUPZWJJUDNZ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 174.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.26
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide (CID 134277053) is 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(C#Cc4cnc(N)c5ncccc45)c(C)c(CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc(N)c8ncccc78)c6)cc5C(F)(F)F)CC4)c3)cc2)CC1.

What is the InChIKey of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?

The InChIKey is VCIYUPZWJJUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61F3N12O2/c1-4-75-25-29-77(30-26-75)39-43-10-18-52(19-11-43)73-62(80)51-34-45(14-16-49-38-72-60(68)58-55(49)8-6-23-70-58)42(3)46(35-51)21-24-76-27-31-78(32-28-76)40-50-17-20-53(36-56(50)63(64,65)66)74-61(79)47-12-9-41(2)44(33-47)13-15-48-37-71-59(67)57-54(48)7-5-22-69-57/h5-12,17-20,22-23,33-38H,4,21,24-32,39-40H2,1-3H3,(H2,67,71)(H2,68,72)(H,73,80)(H,74,79).

What are the key properties of 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide?

3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide has a molecular weight of 1075.26 g/mol, XLogP of 9.18, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-5-[2-[4-[[4-[[3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 134277053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).