1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one

C41H68N8O4 — CID 172523127

About 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one

1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one (PubChem CID 172523127) has the molecular formula C41H68N8O4 and a molecular weight of 737.05 g/mol. Its IUPAC name is 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one
• PubChem CID: 172523127
• Molecular Formula: C41H68N8O4
• Molecular Weight: 737.05 g/mol
• Exact Mass: 736.54
• IUPAC Name: 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N1CCN(c2cc(OC)c(Cn3cc4nc(N)nc(N[C@H](CO)CCC)c4n3)c(OC)c2)CC1
• InChI: InChI=1S/C41H68N8O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(51)48-25-23-47(24-26-48)33-27-36(52-3)34(37(28-33)53-4)29-49-30-35-39(46-49)40(45-41(42)44-35)43-32(31-50)21-6-2/h27-28,30,32,50H,5-26,29,31H2,1-4H3,(H3,42,43,44,45)/t32-/m0/s1
• InChIKey: MHGVIPSEPITKOT-YTTGMZPUSA-N
• XLogP: 7.96
• TPSA: 143.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.05
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
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 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one?

The IUPAC name of 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one (CID 172523127) is 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one.

What is the SMILES notation for 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one?

The canonical SMILES for 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCN(c2cc(OC)c(Cn3cc4nc(N)nc(N[C@H](CO)CCC)c4n3)c(OC)c2)CC1.

What is the InChIKey of 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one?

The InChIKey is MHGVIPSEPITKOT-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H68N8O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-38(51)48-25-23-47(24-26-48)33-27-36(52-3)34(37(28-33)53-4)29-49-30-35-39(46-49)40(45-41(42)44-35)43-32(31-50)21-6-2/h27-28,30,32,50H,5-26,29,31H2,1-4H3,(H3,42,43,44,45)/t32-/m0/s1.

What are the key properties of 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one?

1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one has a molecular weight of 737.05 g/mol, XLogP of 7.96, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-amino-7-[[(2S)-1-hydroxypentan-2-yl]amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3,5-dimethoxyphenyl]piperazin-1-yl]octadecan-1-one is sourced from PubChem (CID 172523127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).