4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

C46H64N12O4 — CID 145420797

About 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one

4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 145420797) has the molecular formula C46H64N12O4 and a molecular weight of 849.10 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
• PubChem CID: 145420797
• Molecular Formula: C46H64N12O4
• Molecular Weight: 849.10 g/mol
• Exact Mass: 848.52
• IUPAC Name: 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCC(C)C3)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3C)c1)CC(=O)N2
• InChI: InChI=1S/2C23H32N6O2/c1-3-4-11-31-23-26-21(24)20-22(27-23)29(15-19(30)25-20)14-18-9-5-8-17(12-18)13-28-10-6-7-16(28)2;1-3-4-10-31-23-26-21(24)20-22(27-23)29(15-19(30)25-20)14-18-7-5-6-17(11-18)13-28-9-8-16(2)12-28/h5,8-9,12,16H,3-4,6-7,10-11,13-15H2,1-2H3,(H,25,30)(H2,24,26,27);5-7,11,16H,3-4,8-10,12-15H2,1-2H3,(H,25,30)(H2,24,26,27)
• InChIKey: YIYGZKUHHWSVQN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 193.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The IUPAC name of 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 145420797) is 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCC(C)C3)c1)CC(=O)N2.CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3C)c1)CC(=O)N2.

What is the InChIKey of 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

The InChIKey is YIYGZKUHHWSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H32N6O2/c1-3-4-11-31-23-26-21(24)20-22(27-23)29(15-19(30)25-20)14-18-9-5-8-17(12-18)13-28-10-6-7-16(28)2;1-3-4-10-31-23-26-21(24)20-22(27-23)29(15-19(30)25-20)14-18-7-5-6-17(11-18)13-28-9-8-16(2)12-28/h5,8-9,12,16H,3-4,6-7,10-11,13-15H2,1-2H3,(H,25,30)(H2,24,26,27);5-7,11,16H,3-4,8-10,12-15H2,1-2H3,(H,25,30)(H2,24,26,27).

What are the key properties of 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one?

4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 849.10 g/mol, XLogP of 6.22, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-8-[[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one;4-amino-2-butoxy-8-[[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 145420797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).