N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol

C46H79N9O4 — CID 172601433

About N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol

N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol (PubChem CID 172601433) has the molecular formula C46H79N9O4 and a molecular weight of 822.20 g/mol. Its IUPAC name is N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol.

Molecular Properties

• Compound Name: N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol
• PubChem CID: 172601433
• Molecular Formula: C46H79N9O4
• Molecular Weight: 822.20 g/mol
• Exact Mass: 821.63
• IUPAC Name: N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)N1CCN(c2cc(C)c(Cn3cc4nc(N)nc(NCCCC)c4n3)c(OC)c2)CC1.CO
• InChI: InChI=1S/C45H75N9O3.CH4O/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41(55)47-27-23-22-25-42(56)53-30-28-52(29-31-53)37-32-36(3)38(40(33-37)57-4)34-54-35-39-43(51-54)44(48-26-8-6-2)50-45(46)49-39;1-2/h32-33,35H,5-31,34H2,1-4H3,(H,47,55)(H3,46,48,49,50);2H,1H3
• InChIKey: GLENANTXSWDZIG-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 163.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.20
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol?

The IUPAC name of N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol (CID 172601433) is N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol.

What is the SMILES notation for N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol?

The canonical SMILES for N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol is CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)N1CCN(c2cc(C)c(Cn3cc4nc(N)nc(NCCCC)c4n3)c(OC)c2)CC1.CO.

What is the InChIKey of N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol?

The InChIKey is GLENANTXSWDZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N9O3.CH4O/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-41(55)47-27-23-22-25-42(56)53-30-28-52(29-31-53)37-32-36(3)38(40(33-37)57-4)34-54-35-39-43(51-54)44(48-26-8-6-2)50-45(46)49-39;1-2/h32-33,35H,5-31,34H2,1-4H3,(H,47,55)(H3,46,48,49,50);2H,1H3.

What are the key properties of N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol?

N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol has a molecular weight of 822.20 g/mol, XLogP of 8.79, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxy-5-methylphenyl]piperazin-1-yl]-5-oxopentyl]octadecanamide;methanol is sourced from PubChem (CID 172601433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).