N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C43H62N10O9 — CID 166824656

About N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 166824656) has the molecular formula C43H62N10O9 and a molecular weight of 863.03 g/mol. Its IUPAC name is N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 166824656
• Molecular Formula: C43H62N10O9
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.47
• IUPAC Name: N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: NCCOCCOCCOCCOCCOCCOCCC(=O)NC1CCN(CC(=O)N2CCc3cc(Cn4nc(-c5ccc(O)c(N)c5)c5c(N)ncnc54)ccc3C2)CC1
• InChI: InChI=1S/C43H62N10O9/c44-9-14-58-16-18-60-20-22-62-24-23-61-21-19-59-17-15-57-13-8-38(55)49-35-6-10-51(11-7-35)29-39(56)52-12-5-32-25-31(1-2-34(32)28-52)27-53-43-40(42(46)47-30-48-43)41(50-53)33-3-4-37(54)36(45)26-33/h1-4,25-26,30,35,54H,5-24,27-29,44-45H2,(H,49,55)(H2,46,47,48)
• InChIKey: UFKYVAGPNOCMEC-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 249.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 166824656) is N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is NCCOCCOCCOCCOCCOCCOCCC(=O)NC1CCN(CC(=O)N2CCc3cc(Cn4nc(-c5ccc(O)c(N)c5)c5c(N)ncnc54)ccc3C2)CC1.

What is the InChIKey of N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is UFKYVAGPNOCMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N10O9/c44-9-14-58-16-18-60-20-22-62-24-23-61-21-19-59-17-15-57-13-8-38(55)49-35-6-10-51(11-7-35)29-39(56)52-12-5-32-25-31(1-2-34(32)28-52)27-53-43-40(42(46)47-30-48-43)41(50-53)33-3-4-37(54)36(45)26-33/h1-4,25-26,30,35,54H,5-24,27-29,44-45H2,(H,49,55)(H2,46,47,48).

What are the key properties of N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 863.03 g/mol, XLogP of 1.33, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperidin-4-yl]-3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 166824656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).