4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

C29H42N6O — CID 163611164

About 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile

4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 163611164) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• PubChem CID: 163611164
• Molecular Formula: C29H42N6O
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.34
• IUPAC Name: 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
• SMILES: CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CCC(CC)CCN(C)CCC)cc3)c2n1
• InChI: InChI=1S/C29H42N6O/c1-5-8-18-36-29-33-26-24(25(20-30)32-27(26)28(31)34-29)19-23-13-11-22(12-14-23)10-9-21(7-3)15-17-35(4)16-6-2/h11-14,21,32H,5-10,15-19H2,1-4H3,(H2,31,33,34)
• InChIKey: HGAREQJQWABVJC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 103.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The IUPAC name of 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile (CID 163611164) is 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CCC(CC)CCN(C)CCC)cc3)c2n1.

What is the InChIKey of 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

The InChIKey is HGAREQJQWABVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O/c1-5-8-18-36-29-33-26-24(25(20-30)32-27(26)28(31)34-29)19-23-13-11-22(12-14-23)10-9-21(7-3)15-17-35(4)16-6-2/h11-14,21,32H,5-10,15-19H2,1-4H3,(H2,31,33,34).

What are the key properties of 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile?

4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 490.70 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-7-[[4-[3-ethyl-5-[methyl(propyl)amino]pentyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 163611164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).