5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one

C26H37N11O2 — CID 172523130

About 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one

5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one (PubChem CID 172523130) has the molecular formula C26H37N11O2 and a molecular weight of 535.66 g/mol. Its IUPAC name is 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 172523130
• Molecular Formula: C26H37N11O2
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.31
• IUPAC Name: 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one
• SMILES: CCCCNc1nc(N=[N+]=[N-])nc2cn(Cc3ccc(N4CCN(C(=O)CCCCN)CC4)cc3OC)nc12
• InChI: InChI=1S/C26H37N11O2/c1-3-4-11-29-25-24-21(30-26(31-25)32-34-28)18-37(33-24)17-19-8-9-20(16-22(19)39-2)35-12-14-36(15-13-35)23(38)7-5-6-10-27/h8-9,16,18H,3-7,10-15,17,27H2,1-2H3,(H,29,30,31)
• InChIKey: VWWZEWZULMFUEW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 163.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one (CID 172523130) is 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one is CCCCNc1nc(N=[N+]=[N-])nc2cn(Cc3ccc(N4CCN(C(=O)CCCCN)CC4)cc3OC)nc12.

What is the InChIKey of 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one?

The InChIKey is VWWZEWZULMFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N11O2/c1-3-4-11-29-25-24-21(30-26(31-25)32-34-28)18-37(33-24)17-19-8-9-20(16-22(19)39-2)35-12-14-36(15-13-35)23(38)7-5-6-10-27/h8-9,16,18H,3-7,10-15,17,27H2,1-2H3,(H,29,30,31).

What are the key properties of 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one?

5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one has a molecular weight of 535.66 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 172523130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).