1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one

C28H30N10O3 — CID 110171971

About 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one

1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one (PubChem CID 110171971) has the molecular formula C28H30N10O3 and a molecular weight of 554.62 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one
• PubChem CID: 110171971
• Molecular Formula: C28H30N10O3
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one
• SMILES: COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCCc5ccc(N=[N+]=[N-])cc5)CC4)c3n2)cc1OC
• InChI: InChI=1S/C28H30N10O3/c1-40-22-11-8-19(16-23(22)41-2)21-17-31-26-25(32-21)27(34-28(29)33-26)38-14-12-37(13-15-38)24(39)5-3-4-18-6-9-20(10-7-18)35-36-30/h6-11,16-17H,3-5,12-15H2,1-2H3,(H2,29,31,33,34)
• InChIKey: FORKFTJKPAEBEW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 168.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one?

The IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one (CID 110171971) is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one.

What is the SMILES notation for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one?

The canonical SMILES for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCCc5ccc(N=[N+]=[N-])cc5)CC4)c3n2)cc1OC.

What is the InChIKey of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one?

The InChIKey is FORKFTJKPAEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N10O3/c1-40-22-11-8-19(16-23(22)41-2)21-17-31-26-25(32-21)27(34-28(29)33-26)38-14-12-37(13-15-38)24(39)5-3-4-18-6-9-20(10-7-18)35-36-30/h6-11,16-17H,3-5,12-15H2,1-2H3,(H2,29,31,33,34).

What are the key properties of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one?

1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one has a molecular weight of 554.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-4-(4-azidophenyl)butan-1-one is sourced from PubChem (CID 110171971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).