2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol

C27H37N7O3 — CID 177317641

About 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol

2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol (PubChem CID 177317641) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol.

Molecular Properties

• Compound Name: 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
• PubChem CID: 177317641
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
• SMILES: CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNCC(N)=O)ccc3OC)c12.CCO
• InChI: InChI=1S/C25H31N7O2.C2H6O/c1-3-4-11-29-24-23-22(30-25(27)31-24)18-7-5-6-8-19(18)32(23)15-17-12-16(9-10-20(17)34-2)13-28-14-21(26)33;1-2-3/h5-10,12,28H,3-4,11,13-15H2,1-2H3,(H2,26,33)(H3,27,29,30,31);3H,2H2,1H3
• InChIKey: GDYDNKDEDVTLQM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 153.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol?

The IUPAC name of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol (CID 177317641) is 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol.

What is the SMILES notation for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol?

The canonical SMILES for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CNCC(N)=O)ccc3OC)c12.CCO.

What is the InChIKey of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol?

The InChIKey is GDYDNKDEDVTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2.C2H6O/c1-3-4-11-29-24-23-22(30-25(27)31-24)18-7-5-6-8-19(18)32(23)15-17-12-16(9-10-20(17)34-2)13-28-14-21(26)33;1-2-3/h5-10,12,28H,3-4,11,13-15H2,1-2H3,(H2,26,33)(H3,27,29,30,31);3H,2H2,1H3.

What are the key properties of 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol?

2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol has a molecular weight of 507.64 g/mol, XLogP of 3.01, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol is sourced from PubChem (CID 177317641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).