N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

C44H56N14O6 — CID 153358629

About N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 153358629) has the molecular formula C44H56N14O6 and a molecular weight of 877.02 g/mol. Its IUPAC name is N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 153358629
• Molecular Formula: C44H56N14O6
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.45
• IUPAC Name: N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: Nc1cc(-c2nn(Cc3ccc4c(c3)CCN(C(=O)CCOCCNC(=O)c3cnc(N5CCN(CCOCCC(=O)N6CCNCC6)CC5)nc3)C4)c3ncnc(N)c23)ccc1O
• InChI: InChI=1S/C44H56N14O6/c45-35-24-32(3-4-36(35)59)40-39-41(46)51-29-52-42(39)58(53-40)27-30-1-2-33-28-57(11-5-31(33)23-30)38(61)7-19-63-21-10-48-43(62)34-25-49-44(50-26-34)56-16-14-54(15-17-56)18-22-64-20-6-37(60)55-12-8-47-9-13-55/h1-4,23-26,29,47,59H,5-22,27-28,45H2,(H,48,62)(H2,46,51,52)
• InChIKey: OKWKUMHYKDNQMS-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 248.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	0.88
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-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 153358629) is N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is Nc1cc(-c2nn(Cc3ccc4c(c3)CCN(C(=O)CCOCCNC(=O)c3cnc(N5CCN(CCOCCC(=O)N6CCNCC6)CC5)nc3)C4)c3ncnc(N)c23)ccc1O.

What is the InChIKey of N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is OKWKUMHYKDNQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N14O6/c45-35-24-32(3-4-36(35)59)40-39-41(46)51-29-52-42(39)58(53-40)27-30-1-2-33-28-57(11-5-31(33)23-30)38(61)7-19-63-21-10-48-43(62)34-25-49-44(50-26-34)56-16-14-54(15-17-56)18-22-64-20-6-37(60)55-12-8-47-9-13-55/h1-4,23-26,29,47,59H,5-22,27-28,45H2,(H,48,62)(H2,46,51,52).

What are the key properties of N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 877.02 g/mol, XLogP of 0.88, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[6-[[4-amino-3-(3-amino-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethyl]-2-[4-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 153358629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).