4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

C23H35N7O — CID 121463477

About 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 121463477) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• PubChem CID: 121463477
• Molecular Formula: C23H35N7O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.29
• IUPAC Name: 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• SMILES: CCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CC4CCC(C3)N4C)c2n1
• InChI: InChI=1S/C23H35N7O/c1-3-4-12-31-23-27-20-18(19(13-24)26-21(20)22(25)28-23)8-6-5-7-11-30-14-16-9-10-17(15-30)29(16)2/h16-17,26H,3-12,14-15H2,1-2H3,(H2,25,27,28)
• InChIKey: VPCMXNSCBBOLHD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 121463477) is 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is CCCCOc1nc(N)c2[nH]c(C#N)c(CCCCCN3CC4CCC(C3)N4C)c2n1.

What is the InChIKey of 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The InChIKey is VPCMXNSCBBOLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-3-4-12-31-23-27-20-18(19(13-24)26-21(20)22(25)28-23)8-6-5-7-11-30-14-16-9-10-17(15-30)29(16)2/h16-17,26H,3-12,14-15H2,1-2H3,(H2,25,27,28).

What are the key properties of 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 425.58 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-7-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pentyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 121463477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).